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

C17H18Cl2N4O — CID 2812117

IUPAC4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C17H18Cl2N4O/c18-14-11-20-12-15(19)16(14)22-7-4-8-23(10-9-22)17(24)21-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2,(H,21,24)
InChIKeyRXGVOSACDHPGSU-UHFFFAOYSA-N
MW365.26 g/mol
LogP4.13
Rot. Bonds2

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

4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 2812117) has the molecular formula C17H18Cl2N4O and a molecular weight of 365.26 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide
PubChem CID2812117
Molecular FormulaC17H18Cl2N4O
Molecular Weight365.26 g/mol
Exact Mass364.09
IUPAC Name4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C17H18Cl2N4O/c18-14-11-20-12-15(19)16(14)22-7-4-8-23(10-9-22)17(24)21-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2,(H,21,24)
InChIKeyRXGVOSACDHPGSU-UHFFFAOYSA-N
XLogP4.13
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide (CID 2812117) is 4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide is O=C(Nc1ccccc1)N1CCCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is RXGVOSACDHPGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O/c18-14-11-20-12-15(19)16(14)22-7-4-8-23(10-9-22)17(24)21-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2,(H,21,24).
What are the key properties of 4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide?
4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 365.26 g/mol, XLogP of 4.13, 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-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2812117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).