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KRN5

CAT: 0127-BUP02106-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02106-04Size:25 mg
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CAS Number
1800465-47-7
Purity
=98%
Smiles
COc1ccc2c(Cc3ccccc3F)c3-c4cc5OCOc5cc4CCn3c(=O)c2c1OC

Chemical Information

21-[(2-Fluorophenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one
CAS Number1800465-47-7
PubChem CID91820677
IUPAC Name21-[(2-fluorophenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one
Molecular FormulaC27H22FNO5
Molecular Weight459.5
XLogP4.5
Topological Polar Surface Area57.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity819
SMILES
COC1=C(C2=C(C=C1)C(=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)CC6=CC=CC=C6F)OC
InChI
InChI=1S/C27H22FNO5/c1-31-21-8-7-17-19(11-16-5-3-4-6-20(16)28)25-18-13-23-22(33-14-34-23)12-15(18)9-10-29(25)27(30)24(17)26(21)32-2/h3-8,12-13H,9-11,14H2,1-2H3
InChIKey
WSIOACCDMOKVNM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 21-[(2-Fluorophenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one
CAS: 1800465-47-7
CID: 91820677
Formula: C27H22FNO5
MW: 459.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.5
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass459.14820096
Monoisotopic Mass459.14820096
Topological Polar Surface Area57.2 Ų
Heavy Atom Count34
Formal Charge0
Complexity819
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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