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

C24H28N2O3 — CID 1010802

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

(6S)-6-(furan-2-yl)-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1010802) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (6S)-6-(furan-2-yl)-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S)-6-(furan-2-yl)-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1010802
• Molecular Formula: C24H28N2O3
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.21
• IUPAC Name: (6S)-6-(furan-2-yl)-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1
• InChI: InChI=1S/C24H28N2O3/c1-15(2)12-21(28)26-18-9-6-5-8-16(18)25-17-13-24(3,4)14-19(27)22(17)23(26)20-10-7-11-29-20/h5-11,15,23,25H,12-14H2,1-4H3/t23-/m1/s1
• InChIKey: DUJNPJXXGCYMNT-HSZRJFAPSA-N
• XLogP: 5.47
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S)-6-(furan-2-yl)-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1010802) is (6S)-6-(furan-2-yl)-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S)-6-(furan-2-yl)-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1.

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

The InChIKey is DUJNPJXXGCYMNT-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-15(2)12-21(28)26-18-9-6-5-8-16(18)25-17-13-24(3,4)14-19(27)22(17)23(26)20-10-7-11-29-20/h5-11,15,23,25H,12-14H2,1-4H3/t23-/m1/s1.

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

(6S)-6-(furan-2-yl)-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 392.50 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(furan-2-yl)-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1010802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).