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

C23H22FN3OS — CID 166094377

IUPAC6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)Sc1ccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1
InChIInChI=1S/C23H22FN3OS/c1-13(2)29-17-6-3-14(4-7-17)19-12-20(22(25)27-21(19)24)15-5-8-18-16(11-15)9-10-26-23(18)28/h3-8,11-13H,9-10H2,1-2H3,(H2,25,27)(H,26,28)
InChIKeyIGVAKJDTXWTYKO-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.92
Rot. Bonds4

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

6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094377) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166094377
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC Name6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)Sc1ccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1
InChIInChI=1S/C23H22FN3OS/c1-13(2)29-17-6-3-14(4-7-17)19-12-20(22(25)27-21(19)24)15-5-8-18-16(11-15)9-10-26-23(18)28/h3-8,11-13H,9-10H2,1-2H3,(H2,25,27)(H,26,28)
InChIKeyIGVAKJDTXWTYKO-UHFFFAOYSA-N
XLogP4.92
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.92
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-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-[2-amino-6-fluoro-5-[4-(1-propan-2-yl-2,5-dihydropyrrol-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093628
4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
CID 166093873
6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094103
6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093569
6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093657
6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093793
4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide
CID 166094206
6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094041
6-[2-amino-5-[4-[[(2S,6R)-2,6-dimethylpiperidin-4-yl]methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094243
6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094576
6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093986
tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate
CID 166093860

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166094377) is 6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)Sc1ccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1.
What is the InChIKey of 6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is IGVAKJDTXWTYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-13(2)29-17-6-3-14(4-7-17)19-12-20(22(25)27-21(19)24)15-5-8-18-16(11-15)9-10-26-23(18)28/h3-8,11-13H,9-10H2,1-2H3,(H2,25,27)(H,26,28).
What are the key properties of 6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 407.51 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).