[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone

C23H28N2O2 — CID 97276592

IUPAC[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
SMILESCc1ccc(C2(C(=O)N3CCN(Cc4ccccc4)C[C@H](O)C3)CC2)cc1
InChIInChI=1S/C23H28N2O2/c1-18-7-9-20(10-8-18)23(11-12-23)22(27)25-14-13-24(16-21(26)17-25)15-19-5-3-2-4-6-19/h2-10,21,26H,11-17H2,1H3/t21-/m0/s1
InChIKeyQVEVKZNMIPRTKD-NRFANRHFSA-N
MW364.49 g/mol
LogP2.73
Rot. Bonds4

About [(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone

[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone (PubChem CID 97276592) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
PubChem CID97276592
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
SMILESCc1ccc(C2(C(=O)N3CCN(Cc4ccccc4)C[C@H](O)C3)CC2)cc1
InChIInChI=1S/C23H28N2O2/c1-18-7-9-20(10-8-18)23(11-12-23)22(27)25-14-13-24(16-21(26)17-25)15-19-5-3-2-4-6-19/h2-10,21,26H,11-17H2,1H3/t21-/m0/s1
InChIKeyQVEVKZNMIPRTKD-NRFANRHFSA-N
XLogP2.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone with MolForge

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Related Compounds

1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide
CID 74246478
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 66262419
(1-benzyl-4-phenylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 59395182
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 97276411
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 97277591
1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol
CID 72919693
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone
CID 97278011
(3-chloropyrrolidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 63394917
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-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 97283699
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 72890028
(1-benzyl-4-methylpiperidin-4-yl)-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]methanone
CID 99718329

Frequently Asked Questions

What is the IUPAC name of [(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone?
The IUPAC name of [(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone (CID 97276592) is [(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone.
What is the SMILES notation for [(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone?
The canonical SMILES for [(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone is Cc1ccc(C2(C(=O)N3CCN(Cc4ccccc4)C[C@H](O)C3)CC2)cc1.
What is the InChIKey of [(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone?
The InChIKey is QVEVKZNMIPRTKD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-18-7-9-20(10-8-18)23(11-12-23)22(27)25-14-13-24(16-21(26)17-25)15-19-5-3-2-4-6-19/h2-10,21,26H,11-17H2,1H3/t21-/m0/s1.
What are the key properties of [(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone?
[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone has a molecular weight of 364.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone is sourced from PubChem (CID 97276592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).