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-(2-fluorophenyl)cyclopropane-1-carboxamide

C30H28F2N6O2S — CID 58752061

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-(2-fluorophenyl)cyclopropane-1-carboxamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4ccccc4F)CC3)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C30H28F2N6O2S/c31-24-9-2-1-8-23(24)30(12-13-30)28(39)37-26-11-10-19(16-25(26)32)22-18-35-29-36-20-6-5-7-21(17-20)41(33,40)15-4-3-14-34-27(22)38-29/h1-2,5-11,16-18,33H,3-4,12-15H2,(H,37,39)(H2,34,35,36,38)
InChIKeyVDLRZFBBWLFVFG-UHFFFAOYSA-N
MW574.66 g/mol
LogP6.45
Rot. Bonds4

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-(2-fluorophenyl)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-(2-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 58752061) has the molecular formula C30H28F2N6O2S and a molecular weight of 574.66 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-(2-fluorophenyl)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-(2-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID58752061
Molecular FormulaC30H28F2N6O2S
Molecular Weight574.66 g/mol
Exact Mass574.20
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-(2-fluorophenyl)cyclopropane-1-carboxamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4ccccc4F)CC3)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C30H28F2N6O2S/c31-24-9-2-1-8-23(24)30(12-13-30)28(39)37-26-11-10-19(16-25(26)32)22-18-35-29-36-20-6-5-7-21(17-20)41(33,40)15-4-3-14-34-27(22)38-29/h1-2,5-11,16-18,33H,3-4,12-15H2,(H,37,39)(H2,34,35,36,38)
InChIKeyVDLRZFBBWLFVFG-UHFFFAOYSA-N
XLogP6.45
TPSA119.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-(2-fluorophenyl)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-(2-fluorophenyl)cyclopropane-1-carboxamide (CID 58752061) 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-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)cyclopropane-1-carboxamide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4ccccc4F)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-(2-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is VDLRZFBBWLFVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O2S/c31-24-9-2-1-8-23(24)30(12-13-30)28(39)37-26-11-10-19(16-25(26)32)22-18-35-29-36-20-6-5-7-21(17-20)41(33,40)15-4-3-14-34-27(22)38-29/h1-2,5-11,16-18,33H,3-4,12-15H2,(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-(2-fluorophenyl)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-(2-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 574.66 g/mol, XLogP of 6.45, 4 rotatable bonds, 4 hydrogen bond donors, and 7 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-(2-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 58752061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).