1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one

C21H25FN2O2 — CID 97283699

IUPAC1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCN(Cc2ccccc2)C[C@@H](O)C1
InChIInChI=1S/C21H25FN2O2/c22-19-8-4-7-17(13-19)9-10-21(26)24-12-11-23(15-20(25)16-24)14-18-5-2-1-3-6-18/h1-8,13,20,25H,9-12,14-16H2/t20-/m1/s1
InChIKeyITOUMMPIRCELMO-HXUWFJFHSA-N
MW356.44 g/mol
LogP2.46
Rot. Bonds5

About 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one

1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one (PubChem CID 97283699) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
PubChem CID97283699
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCN(Cc2ccccc2)C[C@@H](O)C1
InChIInChI=1S/C21H25FN2O2/c22-19-8-4-7-17(13-19)9-10-21(26)24-12-11-23(15-20(25)16-24)14-18-5-2-1-3-6-18/h1-8,13,20,25H,9-12,14-16H2/t20-/m1/s1
InChIKeyITOUMMPIRCELMO-HXUWFJFHSA-N
XLogP2.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one with MolForge

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Related Compounds

1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 72890028
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 72878121
1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one
CID 97015516
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 97276411
1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 86853553
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 87046447
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188
3-(3-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110604595
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 110604596
2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97283511
1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 122152031

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one (CID 97283699) is 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one is O=C(CCc1cccc(F)c1)N1CCN(Cc2ccccc2)C[C@@H](O)C1.
What is the InChIKey of 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one?
The InChIKey is ITOUMMPIRCELMO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25FN2O2/c22-19-8-4-7-17(13-19)9-10-21(26)24-12-11-23(15-20(25)16-24)14-18-5-2-1-3-6-18/h1-8,13,20,25H,9-12,14-16H2/t20-/m1/s1.
What are the key properties of 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one?
1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one has a molecular weight of 356.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one is sourced from PubChem (CID 97283699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).