2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide

C27H28ClN3O2 — CID 55764536

IUPAC2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide
SMILESO=C(NC(CC(=O)N1CCCCCC1c1ccncc1)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C27H28ClN3O2/c28-23-12-7-6-11-22(23)27(33)30-24(20-9-3-1-4-10-20)19-26(32)31-18-8-2-5-13-25(31)21-14-16-29-17-15-21/h1,3-4,6-7,9-12,14-17,24-25H,2,5,8,13,18-19H2,(H,30,33)
InChIKeyGHRNWHDTMSOCTA-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.74
Rot. Bonds6

About 2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide

2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide (PubChem CID 55764536) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide
PubChem CID55764536
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide
SMILESO=C(NC(CC(=O)N1CCCCCC1c1ccncc1)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C27H28ClN3O2/c28-23-12-7-6-11-22(23)27(33)30-24(20-9-3-1-4-10-20)19-26(32)31-18-8-2-5-13-25(31)21-14-16-29-17-15-21/h1,3-4,6-7,9-12,14-17,24-25H,2,5,8,13,18-19H2,(H,30,33)
InChIKeyGHRNWHDTMSOCTA-UHFFFAOYSA-N
XLogP5.74
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-chloro-N-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
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N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 78892187
2-chloro-N-[3-(4-cyclopentylpiperazin-1-yl)-3-oxo-1-phenylpropyl]benzamide
CID 55584115
2-chloro-N-[(1R)-3-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 100910462
2-chloro-N-[(1S)-3-(cycloheptylamino)-3-oxo-1-phenylpropyl]benzamide
CID 7688761
2-chloro-N-(3-oxo-1-phenyl-3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119400258
2-chloro-N-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 78800152
N-(4-hydroxy-1-phenylbutyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 111456100
3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one
CID 55764247
(2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide
CID 97021175
N-[(1R)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]-1-thiophen-2-ylpropyl]acetamide
CID 95124338

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide?
The IUPAC name of 2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide (CID 55764536) is 2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide is O=C(NC(CC(=O)N1CCCCCC1c1ccncc1)c1ccccc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide?
The InChIKey is GHRNWHDTMSOCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c28-23-12-7-6-11-22(23)27(33)30-24(20-9-3-1-4-10-20)19-26(32)31-18-8-2-5-13-25(31)21-14-16-29-17-15-21/h1,3-4,6-7,9-12,14-17,24-25H,2,5,8,13,18-19H2,(H,30,33).
What are the key properties of 2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide?
2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide has a molecular weight of 461.99 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide is sourced from PubChem (CID 55764536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).