11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C24H23FN4O — CID 166473103

IUPAC11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCc1ccc(Cn2c(=O)c3c(n4ccnc24)CCN(Cc2cccc(F)c2)C3)cc1
InChIInChI=1S/C24H23FN4O/c1-17-5-7-18(8-6-17)15-29-23(30)21-16-27(14-19-3-2-4-20(25)13-19)11-9-22(21)28-12-10-26-24(28)29/h2-8,10,12-13H,9,11,14-16H2,1H3
InChIKeyYYTXCVLEVXTAPA-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.55
Rot. Bonds4

About 11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 166473103) has the molecular formula C24H23FN4O and a molecular weight of 402.47 g/mol. Its IUPAC name is 11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID166473103
Molecular FormulaC24H23FN4O
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC Name11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCc1ccc(Cn2c(=O)c3c(n4ccnc24)CCN(Cc2cccc(F)c2)C3)cc1
InChIInChI=1S/C24H23FN4O/c1-17-5-7-18(8-6-17)15-29-23(30)21-16-27(14-19-3-2-4-20(25)13-19)11-9-22(21)28-12-10-26-24(28)29/h2-8,10,12-13H,9,11,14-16H2,1H3
InChIKeyYYTXCVLEVXTAPA-UHFFFAOYSA-N
XLogP3.55
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Related Compounds

7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 166473101
7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 166473129
5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal
CID 175402740
2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
CID 22518637
6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 159067808
6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[(3-methylphenyl)methyl]-1-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[(4-methylphenyl)methyl]-1-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[(3-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[(4-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
CID 157111804
5-benzyl-2-(2-chloro-4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53358998
1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 139159419
6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 157111806
2-(3-fluorophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 113073970
5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 155926291
3-chloro-1-[(3-fluorophenyl)methyl]pyrazin-2-one
CID 114561720

Frequently Asked Questions

What is the IUPAC name of 11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 166473103) is 11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1ccc(Cn2c(=O)c3c(n4ccnc24)CCN(Cc2cccc(F)c2)C3)cc1.
What is the InChIKey of 11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is YYTXCVLEVXTAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O/c1-17-5-7-18(8-6-17)15-29-23(30)21-16-27(14-19-3-2-4-20(25)13-19)11-9-22(21)28-12-10-26-24(28)29/h2-8,10,12-13H,9,11,14-16H2,1H3.
What are the key properties of 11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 402.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 166473103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).