4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide

C20H26ClN3O2 — CID 98760816

IUPAC4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C20H26ClN3O2/c21-16-3-1-4-17(13-16)22-20(26)24-8-2-7-23(9-10-24)19(25)18-12-14-5-6-15(18)11-14/h1,3-4,13-15,18H,2,5-12H2,(H,22,26)/t14-,15-,18-/m0/s1
InChIKeyUVKOTZXHBPXPJP-MPGHIAIKSA-N
MW375.90 g/mol
LogP3.84
Rot. Bonds2

About 4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide

4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 98760816) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
PubChem CID98760816
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C20H26ClN3O2/c21-16-3-1-4-17(13-16)22-20(26)24-8-2-7-23(9-10-24)19(25)18-12-14-5-6-15(18)11-14/h1,3-4,13-15,18H,2,5-12H2,(H,22,26)/t14-,15-,18-/m0/s1
InChIKeyUVKOTZXHBPXPJP-MPGHIAIKSA-N
XLogP3.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975732
N-(3-chlorophenyl)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131903
N-(3-chlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 17392993
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 118068173
4-(azepan-1-yl)-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 110667169
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093
(3R)-N-(3-chlorophenyl)-3-[(3,5-dichloro-4-pyridinyl)amino]piperidine-1-carboxamide
CID 134359779
N-(3-chlorophenyl)-4-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 46027273
[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-piperidin-1-ylmethanone
CID 11871768

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide (CID 98760816) is 4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is UVKOTZXHBPXPJP-MPGHIAIKSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c21-16-3-1-4-17(13-16)22-20(26)24-8-2-7-23(9-10-24)19(25)18-12-14-5-6-15(18)11-14/h1,3-4,13-15,18H,2,5-12H2,(H,22,26)/t14-,15-,18-/m0/s1.
What are the key properties of 4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide?
4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 375.90 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 98760816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).