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

C28H27N3O5 — CID 2879215

IUPAC5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1
InChIInChI=1S/C28H27N3O5/c1-16-13-18(31(34)35)9-10-19(16)24-11-12-25(36-24)27-26-21(14-28(3,4)15-23(26)33)29-20-7-5-6-8-22(20)30(27)17(2)32/h5-13,27,29H,14-15H2,1-4H3
InChIKeyYQLJEIWWIBVFLM-UHFFFAOYSA-N
MW485.54 g/mol
LogP6.33
Rot. Bonds3

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

5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2879215) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2879215
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1
InChIInChI=1S/C28H27N3O5/c1-16-13-18(31(34)35)9-10-19(16)24-11-12-25(36-24)27-26-21(14-28(3,4)15-23(26)33)29-20-7-5-6-8-22(20)30(27)17(2)32/h5-13,27,29H,14-15H2,1-4H3
InChIKeyYQLJEIWWIBVFLM-UHFFFAOYSA-N
XLogP6.33
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 56.33
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'}

Analyze 5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-5-acetyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1219640
(6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1008945
5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2864905
5-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857137
(6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1114784
5-acetyl-6-(3,5-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17027544
(6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117880
(6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1220801
(6S)-5-acetyl-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1360381
5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3133576
3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid
CID 1012046
(6S)-5-acetyl-6-anthracen-9-yl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40786758

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2879215) is 5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1.
What is the InChIKey of 5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is YQLJEIWWIBVFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-16-13-18(31(34)35)9-10-19(16)24-11-12-25(36-24)27-26-21(14-28(3,4)15-23(26)33)29-20-7-5-6-8-22(20)30(27)17(2)32/h5-13,27,29H,14-15H2,1-4H3.
What are the key properties of 5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 485.54 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2879215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).