N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride

C32H35ClFN3O — CID 44533850

IUPACN-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cccc(-c4ccc(F)cc4)c3)CC1)CC2
InChIInChI=1S/C32H34FN3O.ClH/c33-30-10-8-25(9-11-30)27-2-1-3-29(21-27)32(37)35-31-12-5-23(6-13-31)14-17-36-18-15-26-7-4-24(22-34)20-28(26)16-19-36;/h1-4,7-11,20-21,23,31H,5-6,12-19H2,(H,35,37);1H
InChIKeyKYNXPFFLKPMIIB-UHFFFAOYSA-N
MW532.10 g/mol
LogP6.57
Rot. Bonds6

About N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride

N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride (PubChem CID 44533850) has the molecular formula C32H35ClFN3O and a molecular weight of 532.10 g/mol. Its IUPAC name is N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride
PubChem CID44533850
Molecular FormulaC32H35ClFN3O
Molecular Weight532.10 g/mol
Exact Mass531.25
IUPAC NameN-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cccc(-c4ccc(F)cc4)c3)CC1)CC2
InChIInChI=1S/C32H34FN3O.ClH/c33-30-10-8-25(9-11-30)27-2-1-3-29(21-27)32(37)35-31-12-5-23(6-13-31)14-17-36-18-15-26-7-4-24(22-34)20-28(26)16-19-36;/h1-4,7-11,20-21,23,31H,5-6,12-19H2,(H,35,37);1H
InChIKeyKYNXPFFLKPMIIB-UHFFFAOYSA-N
XLogP6.57
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.10
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride?
The IUPAC name of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride (CID 44533850) is N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride.
What is the SMILES notation for N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride?
The canonical SMILES for N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride is Cl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cccc(-c4ccc(F)cc4)c3)CC1)CC2.
What is the InChIKey of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride?
The InChIKey is KYNXPFFLKPMIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O.ClH/c33-30-10-8-25(9-11-30)27-2-1-3-29(21-27)32(37)35-31-12-5-23(6-13-31)14-17-36-18-15-26-7-4-24(22-34)20-28(26)16-19-36;/h1-4,7-11,20-21,23,31H,5-6,12-19H2,(H,35,37);1H.
What are the key properties of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride?
N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride has a molecular weight of 532.10 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)benzamide;hydrochloride is sourced from PubChem (CID 44533850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).