(9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H18FN3O3 — CID 170038705

IUPAC(9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(F)cc(COc2cc3n(c(=O)n2)C[C@H]2CN3CCO2)c1
InChIInChI=1S/C17H18FN3O3/c1-11-4-12(6-13(18)5-11)10-24-15-7-16-20-2-3-23-14(8-20)9-21(16)17(22)19-15/h4-7,14H,2-3,8-10H2,1H3/t14-/m1/s1
InChIKeyUDPZIHNARGFTHW-CQSZACIVSA-N
MW331.35 g/mol
LogP1.49
Rot. Bonds3

About (9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 170038705) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is (9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID170038705
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(F)cc(COc2cc3n(c(=O)n2)C[C@H]2CN3CCO2)c1
InChIInChI=1S/C17H18FN3O3/c1-11-4-12(6-13(18)5-11)10-24-15-7-16-20-2-3-23-14(8-20)9-21(16)17(22)19-15/h4-7,14H,2-3,8-10H2,1H3/t14-/m1/s1
InChIKeyUDPZIHNARGFTHW-CQSZACIVSA-N
XLogP1.49
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 170038705) is (9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cc(F)cc(COc2cc3n(c(=O)n2)C[C@H]2CN3CCO2)c1.
What is the InChIKey of (9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UDPZIHNARGFTHW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-11-4-12(6-13(18)5-11)10-24-15-7-16-20-2-3-23-14(8-20)9-21(16)17(22)19-15/h4-7,14H,2-3,8-10H2,1H3/t14-/m1/s1.
What are the key properties of (9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 331.35 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 170038705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).