13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C20H23F2N3O3 — CID 136816221

IUPAC13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCOc1cc(CN2C3CCC2Cc2c(nc(C)[nH]c2=O)C3)ccc1OC(F)F
InChIInChI=1S/C20H23F2N3O3/c1-11-23-16-9-14-5-4-13(8-15(16)19(26)24-11)25(14)10-12-3-6-17(28-20(21)22)18(7-12)27-2/h3,6-7,13-14,20H,4-5,8-10H2,1-2H3,(H,23,24,26)
InChIKeyLDAGHZXEMALIOE-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.82
Rot. Bonds5

About 13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136816221) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is 13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136816221
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCOc1cc(CN2C3CCC2Cc2c(nc(C)[nH]c2=O)C3)ccc1OC(F)F
InChIInChI=1S/C20H23F2N3O3/c1-11-23-16-9-14-5-4-13(8-15(16)19(26)24-11)25(14)10-12-3-6-17(28-20(21)22)18(7-12)27-2/h3,6-7,13-14,20H,4-5,8-10H2,1-2H3,(H,23,24,26)
InChIKeyLDAGHZXEMALIOE-UHFFFAOYSA-N
XLogP2.82
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one with MolForge

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Related Compounds

(1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 137072594
(1S,10S)-13-[(4-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136916388
13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136816225
5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136816214
13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136772884
13-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 156610464
(1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one
CID 92555791
(1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136763900
(1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one
CID 124827905
(2S)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpiperazine
CID 82755517
[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanamine
CID 115312882
(3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660864

Frequently Asked Questions

What is the IUPAC name of 13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of 13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136816221) is 13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for 13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for 13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is COc1cc(CN2C3CCC2Cc2c(nc(C)[nH]c2=O)C3)ccc1OC(F)F.
What is the InChIKey of 13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is LDAGHZXEMALIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3/c1-11-23-16-9-14-5-4-13(8-15(16)19(26)24-11)25(14)10-12-3-6-17(28-20(21)22)18(7-12)27-2/h3,6-7,13-14,20H,4-5,8-10H2,1-2H3,(H,23,24,26).
What are the key properties of 13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 391.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136816221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).