11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C23H17FN4O2 — CID 25252292

IUPAC11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4cccc(F)c4)ccc23)cc1
InChIInChI=1S/C23H17FN4O2/c1-14-21(15-6-8-18(30-2)9-7-15)22-25-13-19-20(28(22)26-14)10-11-27(23(19)29)17-5-3-4-16(24)12-17/h3-13H,1-2H3
InChIKeySQVXIGTVEQVJMI-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.16
Rot. Bonds3

About 11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 25252292) has the molecular formula C23H17FN4O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID25252292
Molecular FormulaC23H17FN4O2
Molecular Weight400.41 g/mol
Exact Mass400.13
IUPAC Name11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4cccc(F)c4)ccc23)cc1
InChIInChI=1S/C23H17FN4O2/c1-14-21(15-6-8-18(30-2)9-7-15)22-25-13-19-20(28(22)26-14)10-11-27(23(19)29)17-5-3-4-16(24)12-17/h3-13H,1-2H3
InChIKeySQVXIGTVEQVJMI-UHFFFAOYSA-N
XLogP4.16
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469409
methyl 11-(3-fluorophenyl)-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 56920057
11-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252305
4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25239736
5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 39343394
5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252320
methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504572
4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 42582676
5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 42568908
methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 56922247
methyl 11-(4-ethoxyphenyl)-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 56920434
methyl 11-(4-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505200

Frequently Asked Questions

What is the IUPAC name of 11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 25252292) is 11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4cccc(F)c4)ccc23)cc1.
What is the InChIKey of 11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is SQVXIGTVEQVJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2/c1-14-21(15-6-8-18(30-2)9-7-15)22-25-13-19-20(28(22)26-14)10-11-27(23(19)29)17-5-3-4-16(24)12-17/h3-13H,1-2H3.
What are the key properties of 11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 400.41 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 25252292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).