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

C20H27FN4O — CID 95539488

IUPAC(3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(Cc2nccn2C)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H27FN4O/c1-15(2)18-13-24(14-19-22-9-11-23(19)3)10-8-20(26)25(18)12-16-4-6-17(21)7-5-16/h4-7,9,11,15,18H,8,10,12-14H2,1-3H3/t18-/m0/s1
InChIKeyOHYYMWKOAATGPU-SFHVURJKSA-N
MW358.46 g/mol
LogP2.82
Rot. Bonds5

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

(3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95539488) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is (3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95539488
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name(3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(Cc2nccn2C)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H27FN4O/c1-15(2)18-13-24(14-19-22-9-11-23(19)3)10-8-20(26)25(18)12-16-4-6-17(21)7-5-16/h4-7,9,11,15,18H,8,10,12-14H2,1-3H3/t18-/m0/s1
InChIKeyOHYYMWKOAATGPU-SFHVURJKSA-N
XLogP2.82
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one
CID 95399005
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558414
4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56879089
4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56875684
1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56869849
(3R)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550050
4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56862645
(3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95558752
(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550370
4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56866991
(3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95476993
(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95552861

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95539488) is (3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@@H]1CN(Cc2nccn2C)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is OHYYMWKOAATGPU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-15(2)18-13-24(14-19-22-9-11-23(19)3)10-8-20(26)25(18)12-16-4-6-17(21)7-5-16/h4-7,9,11,15,18H,8,10,12-14H2,1-3H3/t18-/m0/s1.
What are the key properties of (3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 358.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95539488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).