4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide

C21H24Cl2N4O — CID 118068272

IUPAC4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCN(c2c(Cl)cncc2CC2CC2)CC1
InChIInChI=1S/C21H24Cl2N4O/c22-17-3-1-4-18(12-17)25-21(28)27-8-2-7-26(9-10-27)20-16(11-15-5-6-15)13-24-14-19(20)23/h1,3-4,12-15H,2,5-11H2,(H,25,28)
InChIKeyRKCFOZFYBBSQMX-UHFFFAOYSA-N
MW419.36 g/mol
LogP5.09
Rot. Bonds4

About 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide

4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 118068272) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
PubChem CID118068272
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCN(c2c(Cl)cncc2CC2CC2)CC1
InChIInChI=1S/C21H24Cl2N4O/c22-17-3-1-4-18(12-17)25-21(28)27-8-2-7-26(9-10-27)20-16(11-15-5-6-15)13-24-14-19(20)23/h1,3-4,12-15H,2,5-11H2,(H,25,28)
InChIKeyRKCFOZFYBBSQMX-UHFFFAOYSA-N
XLogP5.09
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 118068271
N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 118068173
(3R)-N-(3-chlorophenyl)-3-[(3,5-dichloro-4-pyridinyl)amino]piperidine-1-carboxamide
CID 134359779
2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975732
4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 118326998
N-(3-chlorophenyl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334555
2-[1-[(3-chlorophenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62689912
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916
2-[1-[(3-chlorophenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 53214090
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
CID 98760816
N-(3-chlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 17392993

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide (CID 118068272) is 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCCN(c2c(Cl)cncc2CC2CC2)CC1.
What is the InChIKey of 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is RKCFOZFYBBSQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O/c22-17-3-1-4-18(12-17)25-21(28)27-8-2-7-26(9-10-27)20-16(11-15-5-6-15)13-24-14-19(20)23/h1,3-4,12-15H,2,5-11H2,(H,25,28).
What are the key properties of 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide?
4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 419.36 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118068272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).