5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C35H30F2N4O4S — CID 90333582

IUPAC5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CCCC4)cc12
InChIInChI=1S/C35H30F2N4O4S/c1-38-35(42)32-25-17-24(29(40(2)46(3,43)44)19-31(25)45-34(32)21-10-13-22(36)14-11-21)27-15-12-20-7-4-5-16-41-28-9-6-8-26(37)23(28)18-30(41)33(20)39-27/h6,8-15,17-19H,4-5,7,16H2,1-3H3,(H,38,42)
InChIKeyDXVZFJFWHBBCDS-UHFFFAOYSA-N
MW640.71 g/mol
LogP7.15
Rot. Bonds5

About 5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 90333582) has the molecular formula C35H30F2N4O4S and a molecular weight of 640.71 g/mol. Its IUPAC name is 5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID90333582
Molecular FormulaC35H30F2N4O4S
Molecular Weight640.71 g/mol
Exact Mass640.20
IUPAC Name5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CCCC4)cc12
InChIInChI=1S/C35H30F2N4O4S/c1-38-35(42)32-25-17-24(29(40(2)46(3,43)44)19-31(25)45-34(32)21-10-13-22(36)14-11-21)27-15-12-20-7-4-5-16-41-28-9-6-8-26(37)23(28)18-30(41)33(20)39-27/h6,8-15,17-19H,4-5,7,16H2,1-3H3,(H,38,42)
InChIKeyDXVZFJFWHBBCDS-UHFFFAOYSA-N
XLogP7.15
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

Mk-8876
CID 71509114
6-[(2-fluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxamide
CID 25172917
6-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxamide
CID 25172918
6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxamide
CID 25172988
N-methylsulfonyl-6-(o-tolylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxamide
CID 25173705
6-[(2,5-difluorophenyl)methyl]-N-ethylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxamide
CID 49774128
6-[(2,4-dimethylphenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxamide
CID 49774131
N-cyclopropylsulfonyl-6-[(2,5-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxamide
CID 49774132
6-[(2,5-difluorophenyl)methyl]-N-isopropylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxamide
CID 49774133
6-[(2-fluoro-3-methyl-phenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxamide
CID 49774136
6-[(5-carbamoyl-2-fluoro-phenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxamide
CID 49774210
5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 77845572

Frequently Asked Questions

What is the IUPAC name of 5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 90333582) is 5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CCCC4)cc12.
What is the InChIKey of 5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is DXVZFJFWHBBCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N4O4S/c1-38-35(42)32-25-17-24(29(40(2)46(3,43)44)19-31(25)45-34(32)21-10-13-22(36)14-11-21)27-15-12-20-7-4-5-16-41-28-9-6-8-26(37)23(28)18-30(41)33(20)39-27/h6,8-15,17-19H,4-5,7,16H2,1-3H3,(H,38,42).
What are the key properties of 5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 640.71 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90333582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).