5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one

C20H18F3N3O3 — CID 175778009

IUPAC5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one
SMILESCN1C(=O)CC(c2ccccn2)Oc2cc3c(cc21)CN(C(=O)C(F)(F)F)CC3
InChIInChI=1S/C20H18F3N3O3/c1-25-15-8-13-11-26(19(28)20(21,22)23)7-5-12(13)9-17(15)29-16(10-18(25)27)14-4-2-3-6-24-14/h2-4,6,8-9,16H,5,7,10-11H2,1H3
InChIKeyGSKNBKJLYKOPEW-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.02
Rot. Bonds1

About 5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one

5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one (PubChem CID 175778009) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one.

Molecular Properties

Compound Name5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one
PubChem CID175778009
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one
SMILESCN1C(=O)CC(c2ccccn2)Oc2cc3c(cc21)CN(C(=O)C(F)(F)F)CC3
InChIInChI=1S/C20H18F3N3O3/c1-25-15-8-13-11-26(19(28)20(21,22)23)7-5-12(13)9-17(15)29-16(10-18(25)27)14-4-2-3-6-24-14/h2-4,6,8-9,16H,5,7,10-11H2,1H3
InChIKeyGSKNBKJLYKOPEW-UHFFFAOYSA-N
XLogP3.02
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one?
The IUPAC name of 5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one (CID 175778009) is 5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one.
What is the SMILES notation for 5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one?
The canonical SMILES for 5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one is CN1C(=O)CC(c2ccccn2)Oc2cc3c(cc21)CN(C(=O)C(F)(F)F)CC3.
What is the InChIKey of 5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one?
The InChIKey is GSKNBKJLYKOPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-25-15-8-13-11-26(19(28)20(21,22)23)7-5-12(13)9-17(15)29-16(10-18(25)27)14-4-2-3-6-24-14/h2-4,6,8-9,16H,5,7,10-11H2,1H3.
What are the key properties of 5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one?
5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one has a molecular weight of 405.38 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pyridin-2-yl-8-(2,2,2-trifluoroacetyl)-3,7,9,10-tetrahydro-2H-pyrido[3,4-h][1,5]benzoxazepin-4-one is sourced from PubChem (CID 175778009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).