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

C22H17FN4O2 — CID 122588287

IUPAC3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1F
InChIInChI=1S/C22H17FN4O2/c1-29-19-7-12(10-24)6-17(20(19)23)15-9-18(21(25)27-11-15)13-2-3-16-14(8-13)4-5-26-22(16)28/h2-3,6-9,11H,4-5H2,1H3,(H2,25,27)(H,26,28)
InChIKeyNQKMSZJHUVCPKS-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.30
Rot. Bonds3

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

3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile (PubChem CID 122588287) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile
PubChem CID122588287
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC Name3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1F
InChIInChI=1S/C22H17FN4O2/c1-29-19-7-12(10-24)6-17(20(19)23)15-9-18(21(25)27-11-15)13-2-3-16-14(8-13)4-5-26-22(16)28/h2-3,6-9,11H,4-5H2,1H3,(H2,25,27)(H,26,28)
InChIKeyNQKMSZJHUVCPKS-UHFFFAOYSA-N
XLogP3.30
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile?
The IUPAC name of 3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile (CID 122588287) is 3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile.
What is the SMILES notation for 3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile?
The canonical SMILES for 3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile is COc1cc(C#N)cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1F.
What is the InChIKey of 3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile?
The InChIKey is NQKMSZJHUVCPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2/c1-29-19-7-12(10-24)6-17(20(19)23)15-9-18(21(25)27-11-15)13-2-3-16-14(8-13)4-5-26-22(16)28/h2-3,6-9,11H,4-5H2,1H3,(H2,25,27)(H,26,28).
What are the key properties of 3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile?
3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile has a molecular weight of 388.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-4-fluoro-5-methoxybenzonitrile is sourced from PubChem (CID 122588287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).