6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C22H17FN4O3 — CID 122588215

IUPAC6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESNc1ncc(-c2cc3c(cc2F)OCC(=O)N3)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C22H17FN4O3/c23-17-8-19-18(27-20(28)10-30-19)7-15(17)13-6-16(21(24)26-9-13)11-1-2-14-12(5-11)3-4-25-22(14)29/h1-2,5-9H,3-4,10H2,(H2,24,26)(H,25,29)(H,27,28)
InChIKeyVNPRIPLGULFHQQ-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.75
Rot. Bonds2

About 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 122588215) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID122588215
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESNc1ncc(-c2cc3c(cc2F)OCC(=O)N3)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C22H17FN4O3/c23-17-8-19-18(27-20(28)10-30-19)7-15(17)13-6-16(21(24)26-9-13)11-1-2-14-12(5-11)3-4-25-22(14)29/h1-2,5-9H,3-4,10H2,(H2,24,26)(H,25,29)(H,27,28)
InChIKeyVNPRIPLGULFHQQ-UHFFFAOYSA-N
XLogP2.75
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-fluoro-9-oxo-N-(2-{2H,3H,4H-pyrido[3,2-b][1,4]oxazin-7-yl}propan-2-yl)-9,10-dihydroacridine-3-carboxamide
CID 16748528
6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 10023176
7-(2-(3-(2-(2-(dimethylamino)ethoxy)-5-(trifluoromethyl)phenyl)ureido)ethyl)-N-methylisoquinoline-3-carboxamide
CID 11454895
2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno [3,4-c] pyridine-8-carboxamide
CID 121369118
4-Methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[2-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide
CID 46839312
N-[5-(6-amino-2-pyridinyl)-2,4-dimethylphenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 156012199
2-[4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]phenoxy]acetonitrile
CID 68293174
2-[4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]phenoxy]-2-methylpropanamide
CID 68293559
2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 121363545
4-[2-Amino-5-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-pyridinyl]benzamide
CID 129202588
4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide
CID 138586281
7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 139390073

Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 122588215) is 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one is Nc1ncc(-c2cc3c(cc2F)OCC(=O)N3)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is VNPRIPLGULFHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c23-17-8-19-18(27-20(28)10-30-19)7-15(17)13-6-16(21(24)26-9-13)11-1-2-14-12(5-11)3-4-25-22(14)29/h1-2,5-9H,3-4,10H2,(H2,24,26)(H,25,29)(H,27,28).
What are the key properties of 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 404.40 g/mol, XLogP of 2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 122588215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).