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

C70H58F3N7O7S — CID 144611362

IUPACN-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide;molecular hydrogen;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESC=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)(=O)NC(C)(C)C)cc6)cc5c43)cc21.[H][H]
InChIInChI=1S/C37H26F3N3O3.C33H30N4O4S.H2/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)42(40,41)35-33(2,3)4;/h2-15,18-21H,1,16-17,22H2;5-15,18-20,35H,1,16-17H2,2-4H3;1H
InChIKeyKAFOIJUNVDVAPX-UHFFFAOYSA-N
MW1198.34 g/mol
LogP13.48
Rot. Bonds11

About N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide;molecular hydrogen;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]benzenesulfonamide;molecular hydrogen;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 144611362) has the molecular formula C70H58F3N7O7S and a molecular weight of 1198.34 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]benzenesulfonamide;molecular hydrogen;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 NameN-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide;molecular hydrogen;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 CID144611362
Molecular FormulaC70H58F3N7O7S
Molecular Weight1198.34 g/mol
Exact Mass1197.41
IUPAC NameN-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide;molecular hydrogen;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESC=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)(=O)NC(C)(C)C)cc6)cc5c43)cc21.[H][H]
InChIInChI=1S/C37H26F3N3O3.C33H30N4O4S.H2/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)42(40,41)35-33(2,3)4;/h2-15,18-21H,1,16-17,22H2;5-15,18-20,35H,1,16-17H2,2-4H3;1H
InChIKeyKAFOIJUNVDVAPX-UHFFFAOYSA-N
XLogP13.48
TPSA165.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.34
LogP ≤ 513.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

QL-Xii-58
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QL-Xii-50
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N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide
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N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide
CID 46897148
N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide
CID 123620900
butane;N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
CID 144611329
1-[3-(Buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane
CID 144611338
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
9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;3-fluoro-N-methyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzamide;9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
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9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;3-fluoro-N-methyl-4-[1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]benzamide;N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide;N-[2-methyl-5-[2-oxo-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
CID 160244572
9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;3-fluoro-N-methyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzamide;N-[2-methyl-5-[9-[4-(methylcarbamoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide;1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
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CID 161699486

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]benzenesulfonamide;molecular hydrogen;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]benzenesulfonamide;molecular hydrogen;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 144611362) is N-tert-butyl-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide;molecular hydrogen;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]benzenesulfonamide;molecular hydrogen;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]benzenesulfonamide;molecular hydrogen;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)(=O)NC(C)(C)C)cc6)cc5c43)cc21.[H][H].
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]benzenesulfonamide;molecular hydrogen;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 KAFOIJUNVDVAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F3N3O3.C33H30N4O4S.H2/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)42(40,41)35-33(2,3)4;/h2-15,18-21H,1,16-17,22H2;5-15,18-20,35H,1,16-17H2,2-4H3;1H.
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]benzenesulfonamide;molecular hydrogen;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]benzenesulfonamide;molecular hydrogen;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 1198.34 g/mol, XLogP of 13.48, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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]benzenesulfonamide;molecular hydrogen;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 144611362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).