2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one

C19H15F3N2O2 — CID 87148607

IUPAC2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(F)c(-n3cc4c(c3)CCCC4)cc21
InChIInChI=1S/C19H15F3N2O2/c1-2-7-24-16-9-15(23-10-12-5-3-4-6-13(12)11-23)14(20)8-17(16)26-19(21,22)18(24)25/h1,8-11H,3-7H2
InChIKeyBCGHANZQRTYLFR-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.45
Rot. Bonds2

About 2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one

2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one (PubChem CID 87148607) has the molecular formula C19H15F3N2O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is 2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one
PubChem CID87148607
Molecular FormulaC19H15F3N2O2
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(F)c(-n3cc4c(c3)CCCC4)cc21
InChIInChI=1S/C19H15F3N2O2/c1-2-7-24-16-9-15(23-10-12-5-3-4-6-13(12)11-23)14(20)8-17(16)26-19(21,22)18(24)25/h1,8-11H,3-7H2
InChIKeyBCGHANZQRTYLFR-UHFFFAOYSA-N
XLogP3.45
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one (CID 87148607) is 2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one is C#CCN1C(=O)C(F)(F)Oc2cc(F)c(-n3cc4c(c3)CCCC4)cc21.
What is the InChIKey of 2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is BCGHANZQRTYLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2/c1-2-7-24-16-9-15(23-10-12-5-3-4-6-13(12)11-23)14(20)8-17(16)26-19(21,22)18(24)25/h1,8-11H,3-7H2.
What are the key properties of 2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one?
2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 360.34 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 87148607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).