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CXCR3 antagonist 6C

CAT: 0926-VJB99813-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-VJB99813-03Size:100 mg
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CAS Number
870998-13-3
MDL Number
MFCD22123246
Smiles
CCNC (=O) N1CCCN (CC1) C2=C (C=C (C=C2) C (=O) NCCC3=C (C=C (C=C3) Cl) Cl) NC (=O) C4=CC (=CC=C4) Cl
Molecular Formula
C30H32Cl3N5O3
Molecular Weight
617 g/mol
Controlled
No

Chemical Information

CXCR3 Antagonist 6c
CAS Number870998-13-3
PubChem CID11296495
IUPAC Name4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
Molecular FormulaC30H32Cl3N5O3
Molecular Weight617.0
XLogP5.8
Topological Polar Surface Area93.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity882
SMILES
CCNC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NCCC3=C(C=C(C=C3)Cl)Cl)NC(=O)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C30H32Cl3N5O3/c1-2-34-30(41)38-14-4-13-37(15-16-38)27-10-8-22(18-26(27)36-29(40)21-5-3-6-23(31)17-21)28(39)35-12-11-20-7-9-24(32)19-25(20)33/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,34,41)(H,35,39)(H,36,40)
InChIKey
VPDHCRDNIQTCFU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CXCR3 Antagonist 6c
CAS: 870998-13-3
CID: 11296495
Formula: C30H32Cl3N5O3
MW: 617.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.0
XLogP35.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass615.157073
Monoisotopic Mass615.157073
Topological Polar Surface Area93.8 Ų
Heavy Atom Count41
Formal Charge0
Complexity882
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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