4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

C17H18F2N4O — CID 118686221

IUPAC4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(CCc2cccc(F)c2F)cc2n1CC1CNCCN21
InChIInChI=1S/C17H18F2N4O/c18-14-3-1-2-11(16(14)19)4-5-12-8-15-22-7-6-20-9-13(22)10-23(15)17(24)21-12/h1-3,8,13,20H,4-7,9-10H2
InChIKeyKYGYEJGWCMPORY-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.10
Rot. Bonds3

About 4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (PubChem CID 118686221) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is 4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
PubChem CID118686221
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC Name4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(CCc2cccc(F)c2F)cc2n1CC1CNCCN21
InChIInChI=1S/C17H18F2N4O/c18-14-3-1-2-11(16(14)19)4-5-12-8-15-22-7-6-20-9-13(22)10-23(15)17(24)21-12/h1-3,8,13,20H,4-7,9-10H2
InChIKeyKYGYEJGWCMPORY-UHFFFAOYSA-N
XLogP1.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (CID 118686221) is 4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is O=c1nc(CCc2cccc(F)c2F)cc2n1CC1CNCCN21.
What is the InChIKey of 4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The InChIKey is KYGYEJGWCMPORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O/c18-14-3-1-2-11(16(14)19)4-5-12-8-15-22-7-6-20-9-13(22)10-23(15)17(24)21-12/h1-3,8,13,20H,4-7,9-10H2.
What are the key properties of 4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one has a molecular weight of 332.35 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-difluorophenyl)ethyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 118686221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).