N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide

C18H20ClFN4O — CID 118068196

IUPACN-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCc1cnccc1N1CCCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H20ClFN4O/c1-13-12-21-6-5-17(13)23-7-2-8-24(10-9-23)18(25)22-14-3-4-16(20)15(19)11-14/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)
InChIKeyYFFPQIWUFGGZKB-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.93
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide

N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide (PubChem CID 118068196) has the molecular formula C18H20ClFN4O and a molecular weight of 362.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
PubChem CID118068196
Molecular FormulaC18H20ClFN4O
Molecular Weight362.84 g/mol
Exact Mass362.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCc1cnccc1N1CCCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H20ClFN4O/c1-13-12-21-6-5-17(13)23-7-2-8-24(10-9-23)18(25)22-14-3-4-16(20)15(19)11-14/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)
InChIKeyYFFPQIWUFGGZKB-UHFFFAOYSA-N
XLogP3.93
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 118326998
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
N-(3-chloro-4-fluorophenyl)-4-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 113113341
4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 118068271
N-(3-chloro-4-fluorophenyl)-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113113365
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187
N-(3,4-dichlorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 17171501
N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119063057
4-(3-chloro-4-fluorophenyl)-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113113338
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 42778676

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide (CID 118068196) is N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide is Cc1cnccc1N1CCCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The InChIKey is YFFPQIWUFGGZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O/c1-13-12-21-6-5-17(13)23-7-2-8-24(10-9-23)18(25)22-14-3-4-16(20)15(19)11-14/h3-6,11-12H,2,7-10H2,1H3,(H,22,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide has a molecular weight of 362.84 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118068196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).