N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

C24H22FN5O3 — CID 53183955

IUPACN-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)Nc2cccc(F)c2C)C4)cc1
InChIInChI=1S/C24H22FN5O3/c1-14-18(25)4-3-5-19(14)27-24(32)29-11-10-17-21(13-29)26-22-12-20(28-30(22)23(17)31)15-6-8-16(33-2)9-7-15/h3-9,12,28H,10-11,13H2,1-2H3,(H,27,32)
InChIKeyVIYYUZQVANEMFA-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.74
Rot. Bonds3

About N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (PubChem CID 53183955) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
PubChem CID53183955
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC NameN-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)Nc2cccc(F)c2C)C4)cc1
InChIInChI=1S/C24H22FN5O3/c1-14-18(25)4-3-5-19(14)27-24(32)29-11-10-17-21(13-29)26-22-12-20(28-30(22)23(17)31)15-6-8-16(33-2)9-7-15/h3-9,12,28H,10-11,13H2,1-2H3,(H,27,32)
InChIKeyVIYYUZQVANEMFA-UHFFFAOYSA-N
XLogP3.74
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The IUPAC name of N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (CID 53183955) is N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.
What is the SMILES notation for N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The canonical SMILES for N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)Nc2cccc(F)c2C)C4)cc1.
What is the InChIKey of N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The InChIKey is VIYYUZQVANEMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-14-18(25)4-3-5-19(14)27-24(32)29-11-10-17-21(13-29)26-22-12-20(28-30(22)23(17)31)15-6-8-16(33-2)9-7-15/h3-9,12,28H,10-11,13H2,1-2H3,(H,27,32).
What are the key properties of N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-methylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is sourced from PubChem (CID 53183955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).