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

C17H17Cl3N4O — CID 118068173

IUPACN-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C17H17Cl3N4O/c18-12-3-1-4-13(9-12)22-17(25)24-6-2-5-23(7-8-24)16-14(19)10-21-11-15(16)20/h1,3-4,9-11H,2,5-8H2,(H,22,25)
InChIKeyPKNWSWGFXUZFEB-UHFFFAOYSA-N
MW399.71 g/mol
LogP4.79
Rot. Bonds2

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

N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide (PubChem CID 118068173) has the molecular formula C17H17Cl3N4O and a molecular weight of 399.71 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
PubChem CID118068173
Molecular FormulaC17H17Cl3N4O
Molecular Weight399.71 g/mol
Exact Mass398.05
IUPAC NameN-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C17H17Cl3N4O/c18-12-3-1-4-13(9-12)22-17(25)24-6-2-5-23(7-8-24)16-14(19)10-21-11-15(16)20/h1,3-4,9-11H,2,5-8H2,(H,22,25)
InChIKeyPKNWSWGFXUZFEB-UHFFFAOYSA-N
XLogP4.79
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.71
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
CID 118068272
4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 118326998
(3R)-N-(3-chlorophenyl)-3-[(3,5-dichloro-4-pyridinyl)amino]piperidine-1-carboxamide
CID 134359779
N-(3-chlorophenyl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334555
2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975732
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916
4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 118068271
N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001299
4-(2,6-dichlorophenyl)-N-phenylpiperazine-1-carboxamide
CID 113080443
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
N-(3-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 5215586
N-(3-chlorophenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111612

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide (CID 118068173) is N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The InChIKey is PKNWSWGFXUZFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N4O/c18-12-3-1-4-13(9-12)22-17(25)24-6-2-5-23(7-8-24)16-14(19)10-21-11-15(16)20/h1,3-4,9-11H,2,5-8H2,(H,22,25).
What are the key properties of N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide?
N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide has a molecular weight of 399.71 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118068173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).