6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one

C20H18FN3O2 — CID 163830926

IUPAC6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one
SMILESCC1(F)C=CC(Nc2cc(-c3ccc4c(c3)NC(=O)CO4)ccn2)=CC1
InChIInChI=1S/C20H18FN3O2/c1-20(21)7-4-15(5-8-20)23-18-11-14(6-9-22-18)13-2-3-17-16(10-13)24-19(25)12-26-17/h2-7,9-11H,8,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyODOLSHUURATHOA-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.06
Rot. Bonds3

About 6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one

6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one (PubChem CID 163830926) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one
PubChem CID163830926
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one
SMILESCC1(F)C=CC(Nc2cc(-c3ccc4c(c3)NC(=O)CO4)ccn2)=CC1
InChIInChI=1S/C20H18FN3O2/c1-20(21)7-4-15(5-8-20)23-18-11-14(6-9-22-18)13-2-3-17-16(10-13)24-19(25)12-26-17/h2-7,9-11H,8,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyODOLSHUURATHOA-UHFFFAOYSA-N
XLogP4.06
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]benzenesulfonamide
CID 10430851
6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one
CID 10042614
(3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium
CID 142893545
[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium
CID 163690268
(4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium
CID 142893426
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one
CID 117001077
6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116832523
6-(1-benzofuran-5-yl)-4H-1,4-benzoxazin-3-one
CID 11514498
6-[(2-methyl-4-pyridinyl)oxy]-4H-1,4-benzoxazin-3-one
CID 145481089
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one (CID 163830926) is 6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one is CC1(F)C=CC(Nc2cc(-c3ccc4c(c3)NC(=O)CO4)ccn2)=CC1.
What is the InChIKey of 6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ODOLSHUURATHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-20(21)7-4-15(5-8-20)23-18-11-14(6-9-22-18)13-2-3-17-16(10-13)24-19(25)12-26-17/h2-7,9-11H,8,12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one?
6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 351.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 163830926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).