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I-CBP112

CAT: 0127-BUP09588-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09588-02Size:10 mg
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CAS Number
1640282-31-0
Purity
=98%
Smiles
CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@H]1CCCN(C)C1)-c1ccc(OC)c(OC)c1

Chemical Information

I-Cbp112

bromodomain inhibitor

CAS Number1640282-31-0
PubChem CID90488984
IUPAC Name1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
Molecular FormulaC27H36N2O5
Molecular Weight468.6
XLogP3.8
Topological Polar Surface Area60.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity649
SMILES
CCC(=O)N1CCOC2=C(C1)C=C(C=C2OC[C@H]3CCCN(C3)C)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m0/s1
InChIKey
YKNAKDFZAWQEEO-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of I-Cbp112
CAS: 1640282-31-0
CID: 90488984
Formula: C27H36N2O5
MW: 468.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.6
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass468.26242225
Monoisotopic Mass468.26242225
Topological Polar Surface Area60.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A13165-100I-CBP112 100mg

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