(6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C23H19ClF2N2O3 — CID 42635819

IUPAC(6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cc2c(c(OC)c1)C(c1cccc(F)c1F)N(C(=O)c1ccc(Cl)nc1)CC2
InChIInChI=1S/C23H19ClF2N2O3/c1-30-15-10-13-8-9-28(23(29)14-6-7-19(24)27-12-14)22(20(13)18(11-15)31-2)16-4-3-5-17(25)21(16)26/h3-7,10-12,22H,8-9H2,1-2H3
InChIKeyYPTDDHHRBMICDB-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.82
Rot. Bonds4

About (6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 42635819) has the molecular formula C23H19ClF2N2O3 and a molecular weight of 444.87 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID42635819
Molecular FormulaC23H19ClF2N2O3
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name(6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cc2c(c(OC)c1)C(c1cccc(F)c1F)N(C(=O)c1ccc(Cl)nc1)CC2
InChIInChI=1S/C23H19ClF2N2O3/c1-30-15-10-13-8-9-28(23(29)14-6-7-19(24)27-12-14)22(20(13)18(11-15)31-2)16-4-3-5-17(25)21(16)26/h3-7,10-12,22H,8-9H2,1-2H3
InChIKeyYPTDDHHRBMICDB-UHFFFAOYSA-N
XLogP4.82
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.82
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 (6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 42635819) is (6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc2c(c(OC)c1)C(c1cccc(F)c1F)N(C(=O)c1ccc(Cl)nc1)CC2.
What is the InChIKey of (6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is YPTDDHHRBMICDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O3/c1-30-15-10-13-8-9-28(23(29)14-6-7-19(24)27-12-14)22(20(13)18(11-15)31-2)16-4-3-5-17(25)21(16)26/h3-7,10-12,22H,8-9H2,1-2H3.
What are the key properties of (6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 444.87 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 42635819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).