1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide

C31H31FN6O2S — CID 58752001

IUPAC1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4ccc(F)cc4)CC3)c(C)c2)Nc2cccc1c2
InChIInChI=1S/C31H31FN6O2S/c1-20-17-21(7-12-27(20)37-29(39)31(13-14-31)22-8-10-23(32)11-9-22)26-19-35-30-36-24-5-4-6-25(18-24)41(33,40)16-3-2-15-34-28(26)38-30/h4-12,17-19,33H,2-3,13-16H2,1H3,(H,37,39)(H2,34,35,36,38)
InChIKeyJDVCKEKGGKLAFN-UHFFFAOYSA-N
MW570.69 g/mol
LogP6.62
Rot. Bonds4

About 1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide

1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide (PubChem CID 58752001) has the molecular formula C31H31FN6O2S and a molecular weight of 570.69 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide
PubChem CID58752001
Molecular FormulaC31H31FN6O2S
Molecular Weight570.69 g/mol
Exact Mass570.22
IUPAC Name1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4ccc(F)cc4)CC3)c(C)c2)Nc2cccc1c2
InChIInChI=1S/C31H31FN6O2S/c1-20-17-21(7-12-27(20)37-29(39)31(13-14-31)22-8-10-23(32)11-9-22)26-19-35-30-36-24-5-4-6-25(18-24)41(33,40)16-3-2-15-34-28(26)38-30/h4-12,17-19,33H,2-3,13-16H2,1H3,(H,37,39)(H2,34,35,36,38)
InChIKeyJDVCKEKGGKLAFN-UHFFFAOYSA-N
XLogP6.62
TPSA119.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide (CID 58752001) is 1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4ccc(F)cc4)CC3)c(C)c2)Nc2cccc1c2.
What is the InChIKey of 1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide?
The InChIKey is JDVCKEKGGKLAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2S/c1-20-17-21(7-12-27(20)37-29(39)31(13-14-31)22-8-10-23(32)11-9-22)26-19-35-30-36-24-5-4-6-25(18-24)41(33,40)16-3-2-15-34-28(26)38-30/h4-12,17-19,33H,2-3,13-16H2,1H3,(H,37,39)(H2,34,35,36,38).
What are the key properties of 1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide?
1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 6.62, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[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)-2-methylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58752001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).