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

C31H31FN6O3S — CID 58752048

IUPACN-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4cccc(OC)c4)CC3)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C31H31FN6O3S/c1-41-23-8-4-6-21(17-23)31(12-13-31)29(39)37-27-11-10-20(16-26(27)32)25-19-35-30-36-22-7-5-9-24(18-22)42(33,40)15-3-2-14-34-28(25)38-30/h4-11,16-19,33H,2-3,12-15H2,1H3,(H,37,39)(H2,34,35,36,38)
InChIKeyAWDVUMRHILAZFD-UHFFFAOYSA-N
MW586.69 g/mol
LogP6.32
Rot. Bonds5

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

N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 58752048) has the molecular formula C31H31FN6O3S and a molecular weight of 586.69 g/mol. Its IUPAC name is N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID58752048
Molecular FormulaC31H31FN6O3S
Molecular Weight586.69 g/mol
Exact Mass586.22
IUPAC NameN-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4cccc(OC)c4)CC3)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C31H31FN6O3S/c1-41-23-8-4-6-21(17-23)31(12-13-31)29(39)37-27-11-10-20(16-26(27)32)25-19-35-30-36-22-7-5-9-24(18-22)42(33,40)15-3-2-14-34-28(25)38-30/h4-11,16-19,33H,2-3,12-15H2,1H3,(H,37,39)(H2,34,35,36,38)
InChIKeyAWDVUMRHILAZFD-UHFFFAOYSA-N
XLogP6.32
TPSA129.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide (CID 58752048) is N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4cccc(OC)c4)CC3)c(F)c2)Nc2cccc1c2.
What is the InChIKey of N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is AWDVUMRHILAZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3S/c1-41-23-8-4-6-21(17-23)31(12-13-31)29(39)37-27-11-10-20(16-26(27)32)25-19-35-30-36-22-7-5-9-24(18-22)42(33,40)15-3-2-14-34-28(25)38-30/h4-11,16-19,33H,2-3,12-15H2,1H3,(H,37,39)(H2,34,35,36,38).
What are the key properties of N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide?
N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 586.69 g/mol, XLogP of 6.32, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 58752048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).