12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H18F2N4O3 — CID 87052469

IUPAC12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C23H18F2N4O3/c24-17-7-6-15(10-18(17)25)32-13-22(30)28-9-8-16-20(12-28)26-21-11-19(27-29(21)23(16)31)14-4-2-1-3-5-14/h1-7,10-11,27H,8-9,12-13H2
InChIKeyNYFNHRXBAKVMPU-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.93
Rot. Bonds4

About 12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052469) has the molecular formula C23H18F2N4O3 and a molecular weight of 436.42 g/mol. Its IUPAC name is 12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052469
Molecular FormulaC23H18F2N4O3
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C23H18F2N4O3/c24-17-7-6-15(10-18(17)25)32-13-22(30)28-9-8-16-20(12-28)26-21-11-19(27-29(21)23(16)31)14-4-2-1-3-5-14/h1-7,10-11,27H,8-9,12-13H2
InChIKeyNYFNHRXBAKVMPU-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 12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

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-[2-(3,4-Difluorophenoxy)acetyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112276
7-(2-ethoxyacetyl)-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052570
6-(3-fluoro-4-methylbenzoyl)-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183940
7-[2-(3,4-difluorophenoxy)acetyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184003
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
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
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
6-(2-phenoxypropanoyl)-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183869
N-(3-methoxybenzyl)-9-oxo-2-phenyl-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidine-6(1H)-carboxamide
CID 53183885
2-(4-methoxyphenyl)-6-(3-phenylpropanoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183941
5-(4-Methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183942

Frequently Asked Questions

What is the IUPAC name of 12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052469) is 12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is NYFNHRXBAKVMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3/c24-17-7-6-15(10-18(17)25)32-13-22(30)28-9-8-16-20(12-28)26-21-11-19(27-29(21)23(16)31)14-4-2-1-3-5-14/h1-7,10-11,27H,8-9,12-13H2.
What are the key properties of 12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-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 12-[2-(3,4-difluorophenoxy)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).