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

C23H17F2N3O2 — CID 166093854

IUPAC6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc3c(c2)CCCO3)cc1-c1ccc2c(=O)[nH]cc(F)c2c1
InChIInChI=1S/C23H17F2N3O2/c24-19-11-27-23(29)15-5-3-13(9-18(15)19)17-10-16(21(25)28-22(17)26)12-4-6-20-14(8-12)2-1-7-30-20/h3-6,8-11H,1-2,7H2,(H2,26,28)(H,27,29)
InChIKeyKRJUOOVGZHXUQX-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.44
Rot. Bonds2

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

6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one (PubChem CID 166093854) has the molecular formula C23H17F2N3O2 and a molecular weight of 405.40 g/mol. Its IUPAC name is 6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one
PubChem CID166093854
Molecular FormulaC23H17F2N3O2
Molecular Weight405.40 g/mol
Exact Mass405.13
IUPAC Name6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc3c(c2)CCCO3)cc1-c1ccc2c(=O)[nH]cc(F)c2c1
InChIInChI=1S/C23H17F2N3O2/c24-19-11-27-23(29)15-5-3-13(9-18(15)19)17-10-16(21(25)28-22(17)26)12-4-6-20-14(8-12)2-1-7-30-20/h3-6,8-11H,1-2,7H2,(H2,26,28)(H,27,29)
InChIKeyKRJUOOVGZHXUQX-UHFFFAOYSA-N
XLogP4.44
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one
CID 166094292
6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one
CID 166094083
6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one
CID 166093908
2-(3,4-dihydro-2H-chromen-6-yl)-4-fluoroaniline
CID 54912524
6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
CID 166092794
6-[2-amino-6-fluoro-5-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one
CID 166094514
2-(3,4-dihydro-2H-chromen-6-yl)-3H-quinazolin-4-one
CID 168553146
6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
CID 166092615
4-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-1,3-oxazol-2-amine
CID 116831842
4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-amine
CID 6504218
6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
CID 71339532
4-(3,4-dihydro-2H-chromen-6-yl)-1H-imidazole-5-carboxylic acid
CID 82478349

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one (CID 166093854) is 6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc3c(c2)CCCO3)cc1-c1ccc2c(=O)[nH]cc(F)c2c1.
What is the InChIKey of 6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one?
The InChIKey is KRJUOOVGZHXUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2/c24-19-11-27-23(29)15-5-3-13(9-18(15)19)17-10-16(21(25)28-22(17)26)12-4-6-20-14(8-12)2-1-7-30-20/h3-6,8-11H,1-2,7H2,(H2,26,28)(H,27,29).
What are the key properties of 6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one?
6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one has a molecular weight of 405.40 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).