(6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C28H27N3O5 — CID 1008945

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

(6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1008945) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1008945
• Molecular Formula: C28H27N3O5
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.20
• IUPAC Name: (6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C28H27N3O5/c1-4-25(33)30-21-11-6-5-10-19(21)29-20-15-28(2,3)16-22(32)26(20)27(30)24-13-12-23(36-24)17-8-7-9-18(14-17)31(34)35/h5-14,27,29H,4,15-16H2,1-3H3/t27-/m1/s1
• InChIKey: SVAPJUOFTYQPFQ-HHHXNRCGSA-N
• XLogP: 6.41
• TPSA: 105.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (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) is (6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

What is the InChIKey of (6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is SVAPJUOFTYQPFQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-4-25(33)30-21-11-6-5-10-19(21)29-20-15-28(2,3)16-22(32)26(20)27(30)24-13-12-23(36-24)17-8-7-9-18(14-17)31(34)35/h5-14,27,29H,4,15-16H2,1-3H3/t27-/m1/s1.

What are the key properties of (6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

(6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 485.54 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1008945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).