4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one

C18H30N4O — CID 42544404

IUPAC4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCc1nn(C)cc1CN1CCC(=O)N(CC2CCCCC2)CC1
InChIInChI=1S/C18H30N4O/c1-15-17(13-20(2)19-15)14-21-9-8-18(23)22(11-10-21)12-16-6-4-3-5-7-16/h13,16H,3-12,14H2,1-2H3
InChIKeyDDMXJVLGXMDIPQ-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.34
Rot. Bonds4

About 4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one

4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one (PubChem CID 42544404) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
PubChem CID42544404
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCc1nn(C)cc1CN1CCC(=O)N(CC2CCCCC2)CC1
InChIInChI=1S/C18H30N4O/c1-15-17(13-20(2)19-15)14-21-9-8-18(23)22(11-10-21)12-16-6-4-3-5-7-16/h13,16H,3-12,14H2,1-2H3
InChIKeyDDMXJVLGXMDIPQ-UHFFFAOYSA-N
XLogP2.34
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(Azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone
CID 5308236
1-(cyclohexylmethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide
CID 24817829
(1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199417
7-Ethyl-11-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-oxa-7,11-diazaspiro[5.6]dodecan-8-one
CID 124045673
(6S)-10-(cyclopropylmethyl)-1-methyl-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97189004
1-cyclohexyl-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepane
CID 118782878
2,3,4,5,5a,6,7,8,9,9a-Decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 119043230
(1S*,5R*)-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 133110485
N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide
CID 170264868
1-[(4,4-difluorocyclohexyl)methyl]-4-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepane
CID 134713414
7-(cyclohexylmethyl)-2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45206942
1-Cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one
CID 46963061

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one (CID 42544404) is 4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one is Cc1nn(C)cc1CN1CCC(=O)N(CC2CCCCC2)CC1.
What is the InChIKey of 4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is DDMXJVLGXMDIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-15-17(13-20(2)19-15)14-21-9-8-18(23)22(11-10-21)12-16-6-4-3-5-7-16/h13,16H,3-12,14H2,1-2H3.
What are the key properties of 4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 318.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42544404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).