1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one

C17H20N2O2 — CID 91253361

IUPAC1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one
SMILESCC(=O)N1C(=O)CC(c2ccccc2)=NC2CCCCC21
InChIInChI=1S/C17H20N2O2/c1-12(20)19-16-10-6-5-9-14(16)18-15(11-17(19)21)13-7-3-2-4-8-13/h2-4,7-8,14,16H,5-6,9-11H2,1H3
InChIKeyYIAUMTDOFNVCCF-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.57
Rot. Bonds1

About 1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one

1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one (PubChem CID 91253361) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one
PubChem CID91253361
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one
SMILESCC(=O)N1C(=O)CC(c2ccccc2)=NC2CCCCC21
InChIInChI=1S/C17H20N2O2/c1-12(20)19-16-10-6-5-9-14(16)18-15(11-17(19)21)13-7-3-2-4-8-13/h2-4,7-8,14,16H,5-6,9-11H2,1H3
InChIKeyYIAUMTDOFNVCCF-UHFFFAOYSA-N
XLogP2.57
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one (CID 91253361) is 1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one is CC(=O)N1C(=O)CC(c2ccccc2)=NC2CCCCC21.
What is the InChIKey of 1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one?
The InChIKey is YIAUMTDOFNVCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12(20)19-16-10-6-5-9-14(16)18-15(11-17(19)21)13-7-3-2-4-8-13/h2-4,7-8,14,16H,5-6,9-11H2,1H3.
What are the key properties of 1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one?
1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one has a molecular weight of 284.36 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 91253361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).