12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C23H21FN4O2 — CID 11761265

IUPAC12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCOc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CN(Cc2ccccc2)CC4)c(F)c1
InChIInChI=1S/C23H21FN4O2/c1-30-16-7-8-17(19(24)11-16)21-14-28-22(25-21)18-13-27(10-9-20(18)26-23(28)29)12-15-5-3-2-4-6-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,29)
InChIKeyWDGIHBJAUYEAMM-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.40
Rot. Bonds4

About 12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 11761265) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID11761265
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCOc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CN(Cc2ccccc2)CC4)c(F)c1
InChIInChI=1S/C23H21FN4O2/c1-30-16-7-8-17(19(24)11-16)21-14-28-22(25-21)18-13-27(10-9-20(18)26-23(28)29)12-15-5-3-2-4-6-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,29)
InChIKeyWDGIHBJAUYEAMM-UHFFFAOYSA-N
XLogP3.40
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 10862656
12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 10981316
2-benzyl-5-[(4-methoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53357548
12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 18955582
1-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6-dihydro-2H-pyridine
CID 67065996
3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride
CID 19423339
6-benzyl-4-ethoxy-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-one
CID 134914509
2-benzyl-7-methoxy-3,4-dihydro-1H-benzo[b][1,7]naphthyridin-5-amine
CID 10495879
7-[(2-fluoro-5-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864567
2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53357675
7-benzyl-2-(methoxymethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135997459
6-[(2-fluoro-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917816

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 11761265) is 12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is COc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CN(Cc2ccccc2)CC4)c(F)c1.
What is the InChIKey of 12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is WDGIHBJAUYEAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-30-16-7-8-17(19(24)11-16)21-14-28-22(25-21)18-13-27(10-9-20(18)26-23(28)29)12-15-5-3-2-4-6-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,29).
What are the key properties of 12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 404.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 11761265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).