12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one

C20H22F2N4O3 — CID 46967710

IUPAC12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one
SMILESCOc1cc(CN2CCc3nc4cc(C)[nH]n4c(=O)c3CC2)ccc1OC(F)F
InChIInChI=1S/C20H22F2N4O3/c1-12-9-18-23-15-6-8-25(7-5-14(15)19(27)26(18)24-12)11-13-3-4-16(29-20(21)22)17(10-13)28-2/h3-4,9-10,20,24H,5-8,11H2,1-2H3
InChIKeyAKCXAIXSASAOFU-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.54
Rot. Bonds5

About 12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one

12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one (PubChem CID 46967710) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is 12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one
PubChem CID46967710
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one
SMILESCOc1cc(CN2CCc3nc4cc(C)[nH]n4c(=O)c3CC2)ccc1OC(F)F
InChIInChI=1S/C20H22F2N4O3/c1-12-9-18-23-15-6-8-25(7-5-14(15)19(27)26(18)24-12)11-13-3-4-16(29-20(21)22)17(10-13)28-2/h3-4,9-10,20,24H,5-8,11H2,1-2H3
InChIKeyAKCXAIXSASAOFU-UHFFFAOYSA-N
XLogP2.54
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one?
The IUPAC name of 12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one (CID 46967710) is 12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one is COc1cc(CN2CCc3nc4cc(C)[nH]n4c(=O)c3CC2)ccc1OC(F)F.
What is the InChIKey of 12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one?
The InChIKey is AKCXAIXSASAOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-12-9-18-23-15-6-8-25(7-5-14(15)19(27)26(18)24-12)11-13-3-4-16(29-20(21)22)17(10-13)28-2/h3-4,9-10,20,24H,5-8,11H2,1-2H3.
What are the key properties of 12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one?
12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one has a molecular weight of 404.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one is sourced from PubChem (CID 46967710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).