4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide

C31H36FN5O3 — CID 163677155

IUPAC4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide
SMILESCc1cc(C(=O)N2CCCCC3=C2C=CCC3)ccc1CNC(=O)N1CC(=O)N(CCCN)c2cccc(F)c21
InChIInChI=1S/C31H36FN5O3/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/h3,6,10-14,18H,2,4-5,7-9,15-17,19-20,33H2,1H3,(H,34,40)
InChIKeyJHQQHERDQNPCOI-UHFFFAOYSA-N
MW545.66 g/mol
LogP4.78
Rot. Bonds6

About 4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide

4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide (PubChem CID 163677155) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is 4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide.

Molecular Properties

Compound Name4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide
PubChem CID163677155
Molecular FormulaC31H36FN5O3
Molecular Weight545.66 g/mol
Exact Mass545.28
IUPAC Name4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide
SMILESCc1cc(C(=O)N2CCCCC3=C2C=CCC3)ccc1CNC(=O)N1CC(=O)N(CCCN)c2cccc(F)c21
InChIInChI=1S/C31H36FN5O3/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/h3,6,10-14,18H,2,4-5,7-9,15-17,19-20,33H2,1H3,(H,34,40)
InChIKeyJHQQHERDQNPCOI-UHFFFAOYSA-N
XLogP4.78
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide?
The IUPAC name of 4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide (CID 163677155) is 4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide.
What is the SMILES notation for 4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide?
The canonical SMILES for 4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide is Cc1cc(C(=O)N2CCCCC3=C2C=CCC3)ccc1CNC(=O)N1CC(=O)N(CCCN)c2cccc(F)c21.
What is the InChIKey of 4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide?
The InChIKey is JHQQHERDQNPCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O3/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/h3,6,10-14,18H,2,4-5,7-9,15-17,19-20,33H2,1H3,(H,34,40).
What are the key properties of 4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide?
4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide has a molecular weight of 545.66 g/mol, XLogP of 4.78, 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-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide is sourced from PubChem (CID 163677155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).