(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

C17H17F2N3O2 — CID 118686240

IUPAC(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(OCc2cc(F)cc(F)c2)cc2n1C[C@H]1CCCCN21
InChIInChI=1S/C17H17F2N3O2/c18-12-5-11(6-13(19)7-12)10-24-15-8-16-21-4-2-1-3-14(21)9-22(16)17(23)20-15/h5-8,14H,1-4,9-10H2/t14-/m1/s1
InChIKeyIFXUZJFWJAYJFE-CQSZACIVSA-N
MW333.34 g/mol
LogP2.47
Rot. Bonds3

About (9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (PubChem CID 118686240) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is (9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
PubChem CID118686240
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(OCc2cc(F)cc(F)c2)cc2n1C[C@H]1CCCCN21
InChIInChI=1S/C17H17F2N3O2/c18-12-5-11(6-13(19)7-12)10-24-15-8-16-21-4-2-1-3-14(21)9-22(16)17(23)20-15/h5-8,14H,1-4,9-10H2/t14-/m1/s1
InChIKeyIFXUZJFWJAYJFE-CQSZACIVSA-N
XLogP2.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (CID 118686240) is (9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is O=c1nc(OCc2cc(F)cc(F)c2)cc2n1C[C@H]1CCCCN21.
What is the InChIKey of (9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The InChIKey is IFXUZJFWJAYJFE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c18-12-5-11(6-13(19)7-12)10-24-15-8-16-21-4-2-1-3-14(21)9-22(16)17(23)20-15/h5-8,14H,1-4,9-10H2/t14-/m1/s1.
What are the key properties of (9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one has a molecular weight of 333.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 118686240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).