4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

C28H34ClN3O2 — CID 22632404

IUPAC4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CC(=O)N(CC2CCN(C3CCCCC3)CC2)c2ccccc2C1
InChIInChI=1S/C28H34ClN3O2/c29-24-12-10-22(11-13-24)28(34)31-19-23-6-4-5-9-26(23)32(27(33)20-31)18-21-14-16-30(17-15-21)25-7-2-1-3-8-25/h4-6,9-13,21,25H,1-3,7-8,14-20H2
InChIKeyGVMGSPSHAINGPN-UHFFFAOYSA-N
MW480.05 g/mol
LogP5.37
Rot. Bonds4

About 4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (PubChem CID 22632404) has the molecular formula C28H34ClN3O2 and a molecular weight of 480.05 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
PubChem CID22632404
Molecular FormulaC28H34ClN3O2
Molecular Weight480.05 g/mol
Exact Mass479.23
IUPAC Name4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CC(=O)N(CC2CCN(C3CCCCC3)CC2)c2ccccc2C1
InChIInChI=1S/C28H34ClN3O2/c29-24-12-10-22(11-13-24)28(34)31-19-23-6-4-5-9-26(23)32(27(33)20-31)18-21-14-16-30(17-15-21)25-7-2-1-3-8-25/h4-6,9-13,21,25H,1-3,7-8,14-20H2
InChIKeyGVMGSPSHAINGPN-UHFFFAOYSA-N
XLogP5.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
CID 22632500
4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide
CID 22632344
4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one
CID 22632594
4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
CID 22632368
4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
CID 22632311
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
CID 22632603
(4-chlorophenyl)-[2-(4-cyclopentylpiperazine-1-carbonyl)phenyl]methanone
CID 55583894
(4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone
CID 19608040
(4-chlorophenyl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]methanone
CID 124711067
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone
CID 80552612
(4-cyclopentylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 55584193

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (CID 22632404) is 4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is O=C(c1ccc(Cl)cc1)N1CC(=O)N(CC2CCN(C3CCCCC3)CC2)c2ccccc2C1.
What is the InChIKey of 4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is GVMGSPSHAINGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O2/c29-24-12-10-22(11-13-24)28(34)31-19-23-6-4-5-9-26(23)32(27(33)20-31)18-21-14-16-30(17-15-21)25-7-2-1-3-8-25/h4-6,9-13,21,25H,1-3,7-8,14-20H2.
What are the key properties of 4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 480.05 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22632404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).