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

C22H31FN4O — CID 95706995

IUPAC1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCc1nccn1CCC(=O)N1CCCN(Cc2ccc(F)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C22H31FN4O/c1-17(2)21-16-27(22(28)9-13-25-14-10-24-18(25)3)12-4-11-26(21)15-19-5-7-20(23)8-6-19/h5-8,10,14,17,21H,4,9,11-13,15-16H2,1-3H3/t21-/m1/s1
InChIKeyBOJPTWOEFQVUOY-OAQYLSRUSA-N
MW386.52 g/mol
LogP3.48
Rot. Bonds6

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

1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (PubChem CID 95706995) has the molecular formula C22H31FN4O and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
PubChem CID95706995
Molecular FormulaC22H31FN4O
Molecular Weight386.52 g/mol
Exact Mass386.25
IUPAC Name1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCc1nccn1CCC(=O)N1CCCN(Cc2ccc(F)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C22H31FN4O/c1-17(2)21-16-27(22(28)9-13-25-14-10-24-18(25)3)12-4-11-26(21)15-19-5-7-20(23)8-6-19/h5-8,10,14,17,21H,4,9,11-13,15-16H2,1-3H3/t21-/m1/s1
InChIKeyBOJPTWOEFQVUOY-OAQYLSRUSA-N
XLogP3.48
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95709171
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-4-imidazol-1-ylbutan-1-one
CID 95549518
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 95502673
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 95713710
N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide
CID 95562741
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
CID 95551947
2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
CID 95463785
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 56871767
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 95476377
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 95539436
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 56874829
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 56872303

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (CID 95706995) is 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is Cc1nccn1CCC(=O)N1CCCN(Cc2ccc(F)cc2)[C@@H](C(C)C)C1.
What is the InChIKey of 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The InChIKey is BOJPTWOEFQVUOY-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H31FN4O/c1-17(2)21-16-27(22(28)9-13-25-14-10-24-18(25)3)12-4-11-26(21)15-19-5-7-20(23)8-6-19/h5-8,10,14,17,21H,4,9,11-13,15-16H2,1-3H3/t21-/m1/s1.
What are the key properties of 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one has a molecular weight of 386.52 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 95706995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).