3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C17H20F2N4O2 — CID 155710047

IUPAC3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCOC1CCCC(C)C(=O)Nc2cnn(C(F)F)c2-c2ccnc1c2
InChIInChI=1S/C17H20F2N4O2/c1-10-4-3-5-14(25-2)12-8-11(6-7-20-12)15-13(22-16(10)24)9-21-23(15)17(18)19/h6-10,14,17H,3-5H2,1-2H3,(H,22,24)
InChIKeyQUQVMLHPUYCNAW-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.79
Rot. Bonds2

About 3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 155710047) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID155710047
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCOC1CCCC(C)C(=O)Nc2cnn(C(F)F)c2-c2ccnc1c2
InChIInChI=1S/C17H20F2N4O2/c1-10-4-3-5-14(25-2)12-8-11(6-7-20-12)15-13(22-16(10)24)9-21-23(15)17(18)19/h6-10,14,17H,3-5H2,1-2H3,(H,22,24)
InChIKeyQUQVMLHPUYCNAW-UHFFFAOYSA-N
XLogP3.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of 3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 155710047) is 3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for 3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for 3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is COC1CCCC(C)C(=O)Nc2cnn(C(F)F)c2-c2ccnc1c2.
What is the InChIKey of 3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is QUQVMLHPUYCNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c1-10-4-3-5-14(25-2)12-8-11(6-7-20-12)15-13(22-16(10)24)9-21-23(15)17(18)19/h6-10,14,17H,3-5H2,1-2H3,(H,22,24).
What are the key properties of 3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 350.37 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-13-methoxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 155710047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).