11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

C24H23F3N4O2 — CID 139034147

IUPAC11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESO=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)33-19-8-6-18(7-9-19)15-31-22(32)20-16-29(14-17-4-2-1-3-5-17)12-10-21(20)30-13-11-28-23(30)31/h1-9H,10-16H2
InChIKeyYWMSTIFSJMSWAW-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.76
Rot. Bonds5

About 11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (PubChem CID 139034147) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

Molecular Properties

Compound Name11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
PubChem CID139034147
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESO=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)33-19-8-6-18(7-9-19)15-31-22(32)20-16-29(14-17-4-2-1-3-5-17)12-10-21(20)30-13-11-28-23(30)31/h1-9H,10-16H2
InChIKeyYWMSTIFSJMSWAW-UHFFFAOYSA-N
XLogP3.76
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11-Benzyl-5-[(3-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161695
11-Benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161719
11-Benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161723
6-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 155531541
1-[(2,6-difluorophenyl)methyl]-3-[2-[methyl(2-methylpropyl)amino]ethyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 44451385
3-benzyl-1-ethyl-6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 155554655
6-Benzyl-2-[(4-methoxyphenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136369988
"9-oxo-N-[4-(trifluoromethoxy)benzyl]-1,5,6,9-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-7(8H)-carboxamide"
CID 53184019
1-[(3-Fluoro-4-methoxyphenyl)methyl]-6,7-dimethyl-2,3-dihydroimidazo[1,2-a]pyrimidin-5-one
CID 53193217
"N-(3-fluorobenzyl)-2-(4-methoxyphenyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(1H)-carboxamide"
CID 136339009
2-(Dimethylamino)-7-{[4-(trifluoromethoxy)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665485
2-[[[4-(Difluoromethoxy)phenyl]methyl-methylamino]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 8003640

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The IUPAC name of 11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (CID 139034147) is 11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.
What is the SMILES notation for 11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The canonical SMILES for 11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The InChIKey is YWMSTIFSJMSWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c25-24(26,27)33-19-8-6-18(7-9-19)15-31-22(32)20-16-29(14-17-4-2-1-3-5-17)12-10-21(20)30-13-11-28-23(30)31/h1-9H,10-16H2.
What are the key properties of 11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one has a molecular weight of 456.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is sourced from PubChem (CID 139034147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).