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

C19H17FN2O2 — CID 14823116

IUPAC7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3cc4c(c3)CCCC4)cc21
InChIInChI=1S/C19H17FN2O2/c1-2-7-22-17-9-16(15(20)8-18(17)24-12-19(22)23)21-10-13-5-3-4-6-14(13)11-21/h1,8-11H,3-7,12H2
InChIKeyRFBKDFCTIFJKJO-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.85
Rot. Bonds2

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

7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one (PubChem CID 14823116) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one
PubChem CID14823116
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3cc4c(c3)CCCC4)cc21
InChIInChI=1S/C19H17FN2O2/c1-2-7-22-17-9-16(15(20)8-18(17)24-12-19(22)23)21-10-13-5-3-4-6-14(13)11-21/h1,8-11H,3-7,12H2
InChIKeyRFBKDFCTIFJKJO-UHFFFAOYSA-N
XLogP2.85
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.85
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 7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one (CID 14823116) is 7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-n3cc4c(c3)CCCC4)cc21.
What is the InChIKey of 7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is RFBKDFCTIFJKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-2-7-22-17-9-16(15(20)8-18(17)24-12-19(22)23)21-10-13-5-3-4-6-14(13)11-21/h1,8-11H,3-7,12H2.
What are the key properties of 7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one?
7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 324.36 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 14823116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).