9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C27H32N2O5 — CID 17027549

About 9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17027549) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17027549
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: 9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cc(OC)c(OC)cc1OC
• InChI: InChI=1S/C27H32N2O5/c1-7-24(31)29-19-11-9-8-10-17(19)28-18-14-27(2,3)15-20(30)25(18)26(29)16-12-22(33-5)23(34-6)13-21(16)32-4/h8-13,26,28H,7,14-15H2,1-6H3
• InChIKey: MMGWGTGMRKNQFU-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17027549) is 9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cc(OC)c(OC)cc1OC.

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

The InChIKey is MMGWGTGMRKNQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-7-24(31)29-19-11-9-8-10-17(19)28-18-14-27(2,3)15-20(30)25(18)26(29)16-12-22(33-5)23(34-6)13-21(16)32-4/h8-13,26,28H,7,14-15H2,1-6H3.

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

9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 464.56 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17027549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).