(4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C18H18N2O2 — CID 132539342

IUPAC(4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(=O)N1c2cc(C)ccc2NC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C18H18N2O2/c1-12-8-9-15-17(10-12)20(13(2)21)16(11-18(22)19-15)14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyDXRAHXGEMISTRJ-INIZCTEOSA-N
MW294.35 g/mol
LogP3.43
Rot. Bonds1

About (4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 132539342) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID132539342
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(=O)N1c2cc(C)ccc2NC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C18H18N2O2/c1-12-8-9-15-17(10-12)20(13(2)21)16(11-18(22)19-15)14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyDXRAHXGEMISTRJ-INIZCTEOSA-N
XLogP3.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 132539342) is (4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC(=O)N1c2cc(C)ccc2NC(=O)C[C@H]1c1ccccc1.
What is the InChIKey of (4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is DXRAHXGEMISTRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-8-9-15-17(10-12)20(13(2)21)16(11-18(22)19-15)14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 294.35 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-7-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 132539342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).