4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one

C16H24N2O — CID 42464655

IUPAC4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one
SMILESC[C@@H](CCN1CCC(=O)N(C)CC1)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-14(15-6-4-3-5-7-15)8-10-18-11-9-16(19)17(2)12-13-18/h3-7,14H,8-13H2,1-2H3/t14-/m0/s1
InChIKeyAPKLXAOHNFRYTB-AWEZNQCLSA-N
MW260.38 g/mol
LogP2.34
Rot. Bonds4

About 4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one

4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one (PubChem CID 42464655) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one
PubChem CID42464655
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one
SMILESC[C@@H](CCN1CCC(=O)N(C)CC1)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-14(15-6-4-3-5-7-15)8-10-18-11-9-16(19)17(2)12-13-18/h3-7,14H,8-13H2,1-2H3/t14-/m0/s1
InChIKeyAPKLXAOHNFRYTB-AWEZNQCLSA-N
XLogP2.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-methyl-1-[(3S)-3-phenylbutyl]-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-benzyl-4-[(3S)-3-phenylbutyl]piperazine
CID 1376475
1-phenyl-4-[(3R)-3-phenylbutyl]piperazine
CID 7047121
2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid
CID 65062408
4-phenyl-1-(3-phenylbutyl)piperidine
CID 54520789
1-ethyl-4-[3-(4-phenylphenyl)butyl]piperazine
CID 57008677
(8aS)-7-[(3S)-3-phenylbutyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 100685883
(8aR)-7-[(3S)-3-phenylbutyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 99840507
1-(3-phenylbutyl)-1,4-diazepane-2,5-dione
CID 64969982
2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 70712410
1-[(3R)-3-phenylbutyl]azetidine-3-carboxylic acid
CID 129371947
1-[(3S)-3-phenylbutyl]azetidine-3-carboxylic acid
CID 129371946
N-[1-(3-phenylbutyl)piperidin-4-yl]-N-prop-2-enylpyrimidin-2-amine
CID 89147972

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one?
The IUPAC name of 4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one (CID 42464655) is 4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one is C[C@@H](CCN1CCC(=O)N(C)CC1)c1ccccc1.
What is the InChIKey of 4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one?
The InChIKey is APKLXAOHNFRYTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O/c1-14(15-6-4-3-5-7-15)8-10-18-11-9-16(19)17(2)12-13-18/h3-7,14H,8-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one?
4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one has a molecular weight of 260.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42464655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).