N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C19H18F2N6O2 — CID 145435034

IUPACN-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C#N)c1)CC3
InChIInChI=1S/C19H18F2N6O2/c1-25-8-12(20)9-27-17(18(25)28)14-10-26(5-4-16(14)24-27)19(29)23-13-2-3-15(21)11(6-13)7-22/h2-3,6,12H,4-5,8-10H2,1H3,(H,23,29)
InChIKeyXGHHYQRTIHXXHI-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.91
Rot. Bonds1

About N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145435034) has the molecular formula C19H18F2N6O2 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145435034
Molecular FormulaC19H18F2N6O2
Molecular Weight400.39 g/mol
Exact Mass400.15
IUPAC NameN-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C#N)c1)CC3
InChIInChI=1S/C19H18F2N6O2/c1-25-8-12(20)9-27-17(18(25)28)14-10-26(5-4-16(14)24-27)19(29)23-13-2-3-15(21)11(6-13)7-22/h2-3,6,12H,4-5,8-10H2,1H3,(H,23,29)
InChIKeyXGHHYQRTIHXXHI-UHFFFAOYSA-N
XLogP1.91
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145435034) is N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C#N)c1)CC3.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is XGHHYQRTIHXXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O2/c1-25-8-12(20)9-27-17(18(25)28)14-10-26(5-4-16(14)24-27)19(29)23-13-2-3-15(21)11(6-13)7-22/h2-3,6,12H,4-5,8-10H2,1H3,(H,23,29).
What are the key properties of N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 400.39 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 145435034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).