2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide

C28H27ClN4O2 — CID 55720710

IUPAC2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide
SMILESN#Cc1ccc(N2CCCN(C(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H27ClN4O2/c29-25-10-5-4-9-24(25)28(35)31-26(22-7-2-1-3-8-22)19-27(34)33-16-6-15-32(17-18-33)23-13-11-21(20-30)12-14-23/h1-5,7-14,26H,6,15-19H2,(H,31,35)
InChIKeyNUERXTAQAVGBCR-UHFFFAOYSA-N
MW487.00 g/mol
LogP4.81
Rot. Bonds6

About 2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide

2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 55720710) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide
PubChem CID55720710
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC Name2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide
SMILESN#Cc1ccc(N2CCCN(C(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H27ClN4O2/c29-25-10-5-4-9-24(25)28(35)31-26(22-7-2-1-3-8-22)19-27(34)33-16-6-15-32(17-18-33)23-13-11-21(20-30)12-14-23/h1-5,7-14,26H,6,15-19H2,(H,31,35)
InChIKeyNUERXTAQAVGBCR-UHFFFAOYSA-N
XLogP4.81
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 55539180
2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55721102
2-chloro-N-(3-oxo-1-phenyl-3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119400258
4-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]benzonitrile
CID 113081045
2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 95767762
2-chloro-N-[3-(4-cyclopentylpiperazin-1-yl)-3-oxo-1-phenylpropyl]benzamide
CID 55584115
2-chloro-N-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 78800152
[(1R)-3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea
CID 31475605
N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 51534256
N-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 86933017
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716173

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide (CID 55720710) is 2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide is N#Cc1ccc(N2CCCN(C(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is NUERXTAQAVGBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c29-25-10-5-4-9-24(25)28(35)31-26(22-7-2-1-3-8-22)19-27(34)33-16-6-15-32(17-18-33)23-13-11-21(20-30)12-14-23/h1-5,7-14,26H,6,15-19H2,(H,31,35).
What are the key properties of 2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide?
2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 487.00 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 55720710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).