4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

C21H30FN3O2 — CID 56867661

IUPAC4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)N2CCCCC2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H30FN3O2/c1-16(2)19-15-24(21(27)23-11-4-3-5-12-23)13-10-20(26)25(19)14-17-6-8-18(22)9-7-17/h6-9,16,19H,3-5,10-15H2,1-2H3
InChIKeyQOLHFUGSQWKXSI-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.49
Rot. Bonds3

About 4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56867661) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56867661
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)N2CCCCC2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H30FN3O2/c1-16(2)19-15-24(21(27)23-11-4-3-5-12-23)13-10-20(26)25(19)14-17-6-8-18(22)9-7-17/h6-9,16,19H,3-5,10-15H2,1-2H3
InChIKeyQOLHFUGSQWKXSI-UHFFFAOYSA-N
XLogP3.49
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-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

(3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95552088
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one
CID 95708175
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95560970
N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 95555186
(3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95554671
(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558848
(3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95707487
(3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95555058
(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95554395
2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 95556316
(3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95552853
(3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95553878

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 56867661) is 4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)C1CN(C(=O)N2CCCCC2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is QOLHFUGSQWKXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-16(2)19-15-24(21(27)23-11-4-3-5-12-23)13-10-20(26)25(19)14-17-6-8-18(22)9-7-17/h6-9,16,19H,3-5,10-15H2,1-2H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 375.49 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56867661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).