N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one

C70H56F3N7O6S — CID 144611364

About N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one

N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 144611364) has the molecular formula C70H56F3N7O6S and a molecular weight of 1180.32 g/mol. Its IUPAC name is N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 144611364
• Molecular Formula: C70H56F3N7O6S
• Molecular Weight: 1180.32 g/mol
• Exact Mass: 1179.40
• IUPAC Name: N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
• SMILES: C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(COc7cccc(C(F)(F)F)c7)cc6)cc5c43)cc21.C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(S(=O)NC(C)(C)C)cc6)cc5c43)cc21
• InChI: InChI=1S/C37H26F3N3O3.C33H30N4O3S/c1-2-34(44)42-17-16-25-10-13-29(20-33(25)42)43-35(45)15-12-27-21-41-32-14-11-26(18-31(32)36(27)43)24-8-6-23(7-9-24)22-46-30-5-3-4-28(19-30)37(38,39)40;1-5-30(38)36-17-16-22-6-11-25(19-29(22)36)37-31(39)15-10-24-20-34-28-14-9-23(18-27(28)32(24)37)21-7-12-26(13-8-21)41(40)35-33(2,3)4/h2-15,18-21H,1,16-17,22H2;5-15,18-20,35H,1,16-17H2,2-4H3
• InChIKey: MINYAPVIAAWFSE-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 148.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.32
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one (CID 144611364) is N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one is C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(COc7cccc(C(F)(F)F)c7)cc6)cc5c43)cc21.C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(S(=O)NC(C)(C)C)cc6)cc5c43)cc21.

What is the InChIKey of N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one?

The InChIKey is MINYAPVIAAWFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F3N3O3.C33H30N4O3S/c1-2-34(44)42-17-16-25-10-13-29(20-33(25)42)43-35(45)15-12-27-21-41-32-14-11-26(18-31(32)36(27)43)24-8-6-23(7-9-24)22-46-30-5-3-4-28(19-30)37(38,39)40;1-5-30(38)36-17-16-22-6-11-25(19-29(22)36)37-31(39)15-10-24-20-34-28-14-9-23(18-27(28)32(24)37)21-7-12-26(13-8-21)41(40)35-33(2,3)4/h2-15,18-21H,1,16-17,22H2;5-15,18-20,35H,1,16-17H2,2-4H3.

What are the key properties of N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one?

N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 1180.32 g/mol, XLogP of 13.57, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfinamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 144611364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).