5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C30H27N3O5 — CID 3133576

IUPAC5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccc(C(=O)c3ccccc3)cc2NC2=C(C(=O)CC(C)(C)C2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H27N3O5/c1-18(34)32-25-13-12-21(29(36)19-8-5-4-6-9-19)15-23(25)31-24-16-30(2,3)17-26(35)27(24)28(32)20-10-7-11-22(14-20)33(37)38/h4-15,28,31H,16-17H2,1-3H3
InChIKeyCBOCRASEOKOXNZ-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.99
Rot. Bonds4

About 5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3133576) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is 5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3133576
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccc(C(=O)c3ccccc3)cc2NC2=C(C(=O)CC(C)(C)C2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H27N3O5/c1-18(34)32-25-13-12-21(29(36)19-8-5-4-6-9-19)15-23(25)31-24-16-30(2,3)17-26(35)27(24)28(32)20-10-7-11-22(14-20)33(37)38/h4-15,28,31H,16-17H2,1-3H3
InChIKeyCBOCRASEOKOXNZ-UHFFFAOYSA-N
XLogP5.99
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3133576) is 5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccc(C(=O)c3ccccc3)cc2NC2=C(C(=O)CC(C)(C)C2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CBOCRASEOKOXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-18(34)32-25-13-12-21(29(36)19-8-5-4-6-9-19)15-23(25)31-24-16-30(2,3)17-26(35)27(24)28(32)20-10-7-11-22(14-20)33(37)38/h4-15,28,31H,16-17H2,1-3H3.
What are the key properties of 5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 509.56 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3133576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).