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

C23H23FN6O — CID 166093986

IUPAC6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCNCC3)cn2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C23H23FN6O/c24-21-19(20-4-2-16(13-28-20)30-9-7-26-8-10-30)12-18(22(25)29-21)14-1-3-17-15(11-14)5-6-27-23(17)31/h1-4,11-13,26H,5-10H2,(H2,25,29)(H,27,31)
InChIKeyIKMYYRUMDOFOSB-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.23
Rot. Bonds3

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

6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093986) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166093986
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCNCC3)cn2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C23H23FN6O/c24-21-19(20-4-2-16(13-28-20)30-9-7-26-8-10-30)12-18(22(25)29-21)14-1-3-17-15(11-14)5-6-27-23(17)31/h1-4,11-13,26H,5-10H2,(H2,25,29)(H,27,31)
InChIKeyIKMYYRUMDOFOSB-UHFFFAOYSA-N
XLogP2.23
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166093986) is 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(N3CCNCC3)cn2)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is IKMYYRUMDOFOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c24-21-19(20-4-2-16(13-28-20)30-9-7-26-8-10-30)12-18(22(25)29-21)14-1-3-17-15(11-14)5-6-27-23(17)31/h1-4,11-13,26H,5-10H2,(H2,25,29)(H,27,31).
What are the key properties of 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 418.48 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).