(1S,10R)-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 136763882

IUPAC(1S,10R)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCOc1cc(CN2[C@@H]3CC[C@H]2Cc2nc(C)[nH]c(=O)c2C3)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)/t13-,14+/m1/s1
InChIKeyLDAGHZXEMALIOE-KGLIPLIRSA-N
MW391.42 g/mol
LogP2.82
Rot. Bonds5

About (1S,10R)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1S,10R)-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 136763882) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is (1S,10R)-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 Name(1S,10R)-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 CID136763882
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(1S,10R)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCOc1cc(CN2[C@@H]3CC[C@H]2Cc2nc(C)[nH]c(=O)c2C3)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)/t13-,14+/m1/s1
InChIKeyLDAGHZXEMALIOE-KGLIPLIRSA-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 (1S,10R)-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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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-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 (1S,10R)-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 136763882) is (1S,10R)-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 (1S,10R)-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 (1S,10R)-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(CN2[C@@H]3CC[C@H]2Cc2nc(C)[nH]c(=O)c2C3)ccc1OC(F)F.
What is the InChIKey of (1S,10R)-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-KGLIPLIRSA-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)/t13-,14+/m1/s1.
What are the key properties of (1S,10R)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1S,10R)-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 (1S,10R)-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 136763882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).