7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

C19H14ClF3N2O3 — CID 87895390

IUPAC7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(C)Oc2cc(Cl)c(-c3ccc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C19H14ClF3N2O3/c1-4-7-25-14-8-12(13(20)9-15(14)28-10(2)17(25)26)11-5-6-16(19(21,22)23)24(3)18(11)27/h1,5-6,8-10H,7H2,2-3H3
InChIKeyGKMFNZCGOIERPD-UHFFFAOYSA-N
MW410.78 g/mol
LogP3.47
Rot. Bonds2

About 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 87895390) has the molecular formula C19H14ClF3N2O3 and a molecular weight of 410.78 g/mol. Its IUPAC name is 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID87895390
Molecular FormulaC19H14ClF3N2O3
Molecular Weight410.78 g/mol
Exact Mass410.06
IUPAC Name7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(C)Oc2cc(Cl)c(-c3ccc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C19H14ClF3N2O3/c1-4-7-25-14-8-12(13(20)9-15(14)28-10(2)17(25)26)11-5-6-16(19(21,22)23)24(3)18(11)27/h1,5-6,8-10H,7H2,2-3H3
InChIKeyGKMFNZCGOIERPD-UHFFFAOYSA-N
XLogP3.47
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 87895390) is 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)C(C)Oc2cc(Cl)c(-c3ccc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is GKMFNZCGOIERPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O3/c1-4-7-25-14-8-12(13(20)9-15(14)28-10(2)17(25)26)11-5-6-16(19(21,22)23)24(3)18(11)27/h1,5-6,8-10H,7H2,2-3H3.
What are the key properties of 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 410.78 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 87895390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).