N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide

C31H31FN6O4S — CID 59663677

IUPACN-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(F)c(C2(C(=O)NCc3ccc(-c4cnc5nc4NCCCNS(=O)(=O)c4cccc(c4)N5)cc3)CC2)c1
InChIInChI=1S/C31H31FN6O4S/c1-42-23-10-11-27(32)26(17-23)31(12-13-31)29(39)34-18-20-6-8-21(9-7-20)25-19-35-30-37-22-4-2-5-24(16-22)43(40,41)36-15-3-14-33-28(25)38-30/h2,4-11,16-17,19,36H,3,12-15,18H2,1H3,(H,34,39)(H2,33,35,37,38)
InChIKeyJDTANAAUZZEXIW-UHFFFAOYSA-N
MW602.69 g/mol
LogP4.48
Rot. Bonds6

About N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide

N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 59663677) has the molecular formula C31H31FN6O4S and a molecular weight of 602.69 g/mol. Its IUPAC name is N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID59663677
Molecular FormulaC31H31FN6O4S
Molecular Weight602.69 g/mol
Exact Mass602.21
IUPAC NameN-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(F)c(C2(C(=O)NCc3ccc(-c4cnc5nc4NCCCNS(=O)(=O)c4cccc(c4)N5)cc3)CC2)c1
InChIInChI=1S/C31H31FN6O4S/c1-42-23-10-11-27(32)26(17-23)31(12-13-31)29(39)34-18-20-6-8-21(9-7-20)25-19-35-30-37-22-4-2-5-24(16-22)43(40,41)36-15-3-14-33-28(25)38-30/h2,4-11,16-17,19,36H,3,12-15,18H2,1H3,(H,34,39)(H2,33,35,37,38)
InChIKeyJDTANAAUZZEXIW-UHFFFAOYSA-N
XLogP4.48
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide (CID 59663677) is N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccc(F)c(C2(C(=O)NCc3ccc(-c4cnc5nc4NCCCNS(=O)(=O)c4cccc(c4)N5)cc3)CC2)c1.
What is the InChIKey of N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is JDTANAAUZZEXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O4S/c1-42-23-10-11-27(32)26(17-23)31(12-13-31)29(39)34-18-20-6-8-21(9-7-20)25-19-35-30-37-22-4-2-5-24(16-22)43(40,41)36-15-3-14-33-28(25)38-30/h2,4-11,16-17,19,36H,3,12-15,18H2,1H3,(H,34,39)(H2,33,35,37,38).
What are the key properties of N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide?
N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 602.69 g/mol, XLogP of 4.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59663677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).