11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H18F2N4O3 — CID 53184053

IUPAC11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(COc1ccc(F)c(F)c1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H18F2N4O3/c24-17-7-6-15(10-18(17)25)32-13-22(30)28-9-8-19-16(12-28)23(31)29-21(26-19)11-20(27-29)14-4-2-1-3-5-14/h1-7,10-11,27H,8-9,12-13H2
InChIKeyCVROUKHXEJRKJD-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.93
Rot. Bonds4

About 11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184053) has the molecular formula C23H18F2N4O3 and a molecular weight of 436.42 g/mol. Its IUPAC name is 11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184053
Molecular FormulaC23H18F2N4O3
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(COc1ccc(F)c(F)c1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H18F2N4O3/c24-17-7-6-15(10-18(17)25)32-13-22(30)28-9-8-19-16(12-28)23(31)29-21(26-19)11-20(27-29)14-4-2-1-3-5-14/h1-7,10-11,27H,8-9,12-13H2
InChIKeyCVROUKHXEJRKJD-UHFFFAOYSA-N
XLogP2.93
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

5-Tert-butyl-11-[(2-ethoxyphenyl)methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 57504040
N,N-dimethyl-2-[4-(5-methyl-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]acetamide
CID 134307713
7-(3-fluoro-4-methylbenzoyl)-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184130
N-(4-fluorobenzyl)-2-(4-methoxyphenyl)-9-oxo-1,5,6,9-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-7(8H)-carboxamide
CID 53184143
7-(2-ethoxyacetyl)-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052570
7-[2-(3,4-difluorophenoxy)acetyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184003
N-(3-fluorobenzyl)-2-(4-methoxyphenyl)-9-oxo-1,5,6,9-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-7(8H)-carboxamide
CID 53184147
6-[2-(3,4-difluorophenoxy)acetyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 87052469
2-(4-methoxyphenyl)-7-(3-methylbutanoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052569
2-(4-methoxyphenyl)-6-[2-(2-methylphenoxy)acetyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183945
2-(4-methoxyphenyl)-7-(3-phenylpropanoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184132
6-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 87052459

Frequently Asked Questions

What is the IUPAC name of 11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184053) is 11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(COc1ccc(F)c(F)c1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is CVROUKHXEJRKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3/c24-17-7-6-15(10-18(17)25)32-13-22(30)28-9-8-19-16(12-28)23(31)29-21(26-19)11-20(27-29)14-4-2-1-3-5-14/h1-7,10-11,27H,8-9,12-13H2.
What are the key properties of 11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 436.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).