4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide

C18H19Cl2FN4O — CID 118326998

IUPAC4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)cc1F
InChIInChI=1S/C18H19Cl2FN4O/c1-12-3-4-13(9-16(12)21)23-18(26)25-6-2-5-24(7-8-25)17-14(19)10-22-11-15(17)20/h3-4,9-11H,2,5-8H2,1H3,(H,23,26)
InChIKeyGMLZIOYFAGNMGE-UHFFFAOYSA-N
MW397.28 g/mol
LogP4.58
Rot. Bonds2

About 4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide

4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 118326998) has the molecular formula C18H19Cl2FN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID118326998
Molecular FormulaC18H19Cl2FN4O
Molecular Weight397.28 g/mol
Exact Mass396.09
IUPAC Name4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)cc1F
InChIInChI=1S/C18H19Cl2FN4O/c1-12-3-4-13(9-16(12)21)23-18(26)25-6-2-5-24(7-8-25)17-14(19)10-22-11-15(17)20/h3-4,9-11H,2,5-8H2,1H3,(H,23,26)
InChIKeyGMLZIOYFAGNMGE-UHFFFAOYSA-N
XLogP4.58
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 118068173
4-(3,5-dichloro-4-pyridinyl)-N-(5-fluoro-2-methylphenyl)piperazine-1-carboxamide
CID 23856810
N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 118068196
4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 118068271
4-(3,5-dichloro-4-pyridinyl)-N-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 23827340
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 118068211
ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3363290
4-(3,5-dichloro-4-pyridinyl)-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 23852476
N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide
CID 118068244
N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56922523
N-(3-fluoro-4-methylphenyl)-3-methylpiperidine-1-carboxamide
CID 17087793

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide (CID 118326998) is 4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide is Cc1ccc(NC(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)cc1F.
What is the InChIKey of 4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is GMLZIOYFAGNMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN4O/c1-12-3-4-13(9-16(12)21)23-18(26)25-6-2-5-24(7-8-25)17-14(19)10-22-11-15(17)20/h3-4,9-11H,2,5-8H2,1H3,(H,23,26).
What are the key properties of 4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide?
4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 397.28 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118326998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).