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

C21H23Cl2FN4O — CID 118068271

IUPAC4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCCN(c2c(Cl)cncc2CC2CC2)CC1
InChIInChI=1S/C21H23Cl2FN4O/c22-17-11-16(4-5-19(17)24)26-21(29)28-7-1-6-27(8-9-28)20-15(10-14-2-3-14)12-25-13-18(20)23/h4-5,11-14H,1-3,6-10H2,(H,26,29)
InChIKeyYILUIQYMPFTMSW-UHFFFAOYSA-N
MW437.35 g/mol
LogP5.22
Rot. Bonds4

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

4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 118068271) has the molecular formula C21H23Cl2FN4O and a molecular weight of 437.35 g/mol. Its IUPAC name is 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide
PubChem CID118068271
Molecular FormulaC21H23Cl2FN4O
Molecular Weight437.35 g/mol
Exact Mass436.12
IUPAC Name4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCCN(c2c(Cl)cncc2CC2CC2)CC1
InChIInChI=1S/C21H23Cl2FN4O/c22-17-11-16(4-5-19(17)24)26-21(29)28-7-1-6-27(8-9-28)20-15(10-14-2-3-14)12-25-13-18(20)23/h4-5,11-14H,1-3,6-10H2,(H,26,29)
InChIKeyYILUIQYMPFTMSW-UHFFFAOYSA-N
XLogP5.22
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.35
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide with MolForge

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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
N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 118068173
N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 118068196
N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-7-methyl-1,4-diazepane-1-carboxamide
CID 118068249
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide
CID 118068244
(4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide
CID 95711738
(2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide
CID 118068251
1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea
CID 134359756
N-(3-chloro-4-fluorophenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide
CID 7364521
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide (CID 118068271) is 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)N1CCCN(c2c(Cl)cncc2CC2CC2)CC1.
What is the InChIKey of 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is YILUIQYMPFTMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN4O/c22-17-11-16(4-5-19(17)24)26-21(29)28-7-1-6-27(8-9-28)20-15(10-14-2-3-14)12-25-13-18(20)23/h4-5,11-14H,1-3,6-10H2,(H,26,29).
What are the key properties of 4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide?
4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 437.35 g/mol, XLogP of 5.22, 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-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118068271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).