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)phenyl]cyclopropane-1-carboxamide

C30H29FN6O2S — CID 58752040

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)phenyl]cyclopropane-1-carboxamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4ccc(F)cc4)CC3)cc2)Nc2cccc1c2
InChIInChI=1S/C30H29FN6O2S/c31-22-10-8-21(9-11-22)30(14-15-30)28(38)35-23-12-6-20(7-13-23)26-19-34-29-36-24-4-3-5-25(18-24)40(32,39)17-2-1-16-33-27(26)37-29/h3-13,18-19,32H,1-2,14-17H2,(H,35,38)(H2,33,34,36,37)
InChIKeyXKBRIEXIJWVEKY-UHFFFAOYSA-N
MW556.67 g/mol
LogP6.31
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)phenyl]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)phenyl]cyclopropane-1-carboxamide (PubChem CID 58752040) has the molecular formula C30H29FN6O2S and a molecular weight of 556.67 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)phenyl]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)phenyl]cyclopropane-1-carboxamide
PubChem CID58752040
Molecular FormulaC30H29FN6O2S
Molecular Weight556.67 g/mol
Exact Mass556.21
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)phenyl]cyclopropane-1-carboxamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4ccc(F)cc4)CC3)cc2)Nc2cccc1c2
InChIInChI=1S/C30H29FN6O2S/c31-22-10-8-21(9-11-22)30(14-15-30)28(38)35-23-12-6-20(7-13-23)26-19-34-29-36-24-4-3-5-25(18-24)40(32,39)17-2-1-16-33-27(26)37-29/h3-13,18-19,32H,1-2,14-17H2,(H,35,38)(H2,33,34,36,37)
InChIKeyXKBRIEXIJWVEKY-UHFFFAOYSA-N
XLogP6.31
TPSA119.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 56.31
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)phenyl]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)phenyl]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)phenyl]cyclopropane-1-carboxamide (CID 58752040) 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)phenyl]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)phenyl]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)phenyl]cyclopropane-1-carboxamide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4ccc(F)cc4)CC3)cc2)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)phenyl]cyclopropane-1-carboxamide?
The InChIKey is XKBRIEXIJWVEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O2S/c31-22-10-8-21(9-11-22)30(14-15-30)28(38)35-23-12-6-20(7-13-23)26-19-34-29-36-24-4-3-5-25(18-24)40(32,39)17-2-1-16-33-27(26)37-29/h3-13,18-19,32H,1-2,14-17H2,(H,35,38)(H2,33,34,36,37).
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)phenyl]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)phenyl]cyclopropane-1-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 6.31, 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)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58752040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).