4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide

C31H34FN5O3 — CID 11584727

About 4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide

4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide (PubChem CID 11584727) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide.

Molecular Properties

• Compound Name: 4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide
• PubChem CID: 11584727
• Molecular Formula: C31H34FN5O3
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.26
• IUPAC Name: 4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide
• SMILES: Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CC(=O)N(CCCN)c2cccc(F)c21
• InChI: InChI=1S/C31H34FN5O3/c1-21-18-23(30(39)36-16-5-4-9-22-8-2-3-11-26(22)36)13-14-24(21)19-34-31(40)37-20-28(38)35(17-7-15-33)27-12-6-10-25(32)29(27)37/h2-3,6,8,10-14,18H,4-5,7,9,15-17,19-20,33H2,1H3,(H,34,40)
• InChIKey: TUJFLCMFELHJJM-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide?

The IUPAC name of 4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide (CID 11584727) is 4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide.

What is the SMILES notation for 4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide?

The canonical SMILES for 4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide is Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CC(=O)N(CCCN)c2cccc(F)c21.

What is the InChIKey of 4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide?

The InChIKey is TUJFLCMFELHJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-21-18-23(30(39)36-16-5-4-9-22-8-2-3-11-26(22)36)13-14-24(21)19-34-31(40)37-20-28(38)35(17-7-15-33)27-12-6-10-25(32)29(27)37/h2-3,6,8,10-14,18H,4-5,7,9,15-17,19-20,33H2,1H3,(H,34,40).

What are the key properties of 4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide?

4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide is sourced from PubChem (CID 11584727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).