N-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide

C22H22FN5O4 — CID 72945998

IUPACN-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(C(=O)NC5CC5)cc4c3N(C)C2=O)c1
InChIInChI=1S/C22H22FN5O4/c1-27-19-11(9-24-20-14(19)8-15(26-20)21(29)25-12-4-5-12)10-28(22(27)30)16-6-13(31-2)7-17(32-3)18(16)23/h6-9,12H,4-5,10H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyGCOPCGYUSUOBLO-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.19
Rot. Bonds5

About N-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide

N-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide (PubChem CID 72945998) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide
PubChem CID72945998
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC NameN-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(C(=O)NC5CC5)cc4c3N(C)C2=O)c1
InChIInChI=1S/C22H22FN5O4/c1-27-19-11(9-24-20-14(19)8-15(26-20)21(29)25-12-4-5-12)10-28(22(27)30)16-6-13(31-2)7-17(32-3)18(16)23/h6-9,12H,4-5,10H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyGCOPCGYUSUOBLO-UHFFFAOYSA-N
XLogP3.19
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide?
The IUPAC name of N-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide (CID 72945998) is N-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide?
The canonical SMILES for N-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(C(=O)NC5CC5)cc4c3N(C)C2=O)c1.
What is the InChIKey of N-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide?
The InChIKey is GCOPCGYUSUOBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-27-19-11(9-24-20-14(19)8-15(26-20)21(29)25-12-4-5-12)10-28(22(27)30)16-6-13(31-2)7-17(32-3)18(16)23/h6-9,12H,4-5,10H2,1-3H3,(H,24,26)(H,25,29).
What are the key properties of N-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide?
N-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide is sourced from PubChem (CID 72945998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).