2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one

C25H22ClFN2O2 — CID 163231933

IUPAC2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one
SMILESCc1ccnc(Cl)c1-n1cc(C(C)C)c2cc(OCc3ccccc3)c(F)cc2c1=O
InChIInChI=1S/C25H22ClFN2O2/c1-15(2)20-13-29(23-16(3)9-10-28-24(23)26)25(30)19-11-21(27)22(12-18(19)20)31-14-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3
InChIKeyZCIXXNNIIAEAPI-UHFFFAOYSA-N
MW436.91 g/mol
LogP6.19
Rot. Bonds5

About 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one

2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one (PubChem CID 163231933) has the molecular formula C25H22ClFN2O2 and a molecular weight of 436.91 g/mol. Its IUPAC name is 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one
PubChem CID163231933
Molecular FormulaC25H22ClFN2O2
Molecular Weight436.91 g/mol
Exact Mass436.14
IUPAC Name2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one
SMILESCc1ccnc(Cl)c1-n1cc(C(C)C)c2cc(OCc3ccccc3)c(F)cc2c1=O
InChIInChI=1S/C25H22ClFN2O2/c1-15(2)20-13-29(23-16(3)9-10-28-24(23)26)25(30)19-11-21(27)22(12-18(19)20)31-14-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3
InChIKeyZCIXXNNIIAEAPI-UHFFFAOYSA-N
XLogP6.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.91
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one (CID 163231933) is 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one is Cc1ccnc(Cl)c1-n1cc(C(C)C)c2cc(OCc3ccccc3)c(F)cc2c1=O.
What is the InChIKey of 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one?
The InChIKey is ZCIXXNNIIAEAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O2/c1-15(2)20-13-29(23-16(3)9-10-28-24(23)26)25(30)19-11-21(27)22(12-18(19)20)31-14-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3.
What are the key properties of 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one?
2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one has a molecular weight of 436.91 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 163231933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).