8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

C29H32F2N4O5 — CID 154512119

About 8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (PubChem CID 154512119) has the molecular formula C29H32F2N4O5 and a molecular weight of 554.59 g/mol. Its IUPAC name is 8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
• PubChem CID: 154512119
• Molecular Formula: C29H32F2N4O5
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.23
• IUPAC Name: 8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
• SMILES: CCN(CC)CCNC(=O)Oc1ccc2c3c([nH]c2c1)C(C(=O)O)=CN(C(=O)c1ccc(F)c(F)c1)CC3(C)C
• InChI: InChI=1S/C29H32F2N4O5/c1-5-34(6-2)12-11-32-28(39)40-18-8-9-19-23(14-18)33-25-20(27(37)38)15-35(16-29(3,4)24(19)25)26(36)17-7-10-21(30)22(31)13-17/h7-10,13-15,33H,5-6,11-12,16H2,1-4H3,(H,32,39)(H,37,38)
• InChIKey: PBQXOONDZIOICU-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 114.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?

The IUPAC name of 8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (CID 154512119) is 8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.

What is the SMILES notation for 8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?

The canonical SMILES for 8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is CCN(CC)CCNC(=O)Oc1ccc2c3c([nH]c2c1)C(C(=O)O)=CN(C(=O)c1ccc(F)c(F)c1)CC3(C)C.

What is the InChIKey of 8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?

The InChIKey is PBQXOONDZIOICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O5/c1-5-34(6-2)12-11-32-28(39)40-18-8-9-19-23(14-18)33-25-20(27(37)38)15-35(16-29(3,4)24(19)25)26(36)17-7-10-21(30)22(31)13-17/h7-10,13-15,33H,5-6,11-12,16H2,1-4H3,(H,32,39)(H,37,38).

What are the key properties of 8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?

8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 554.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 154512119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).