1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline

C75H64Cl5F7N6O13 — CID 159757336

IUPAC1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline
SMILESC=CCOc1cc2cc(OC)c(F)cc2c(Cl)n1.C=CCc1c(=O)[nH]c(Cl)c2cc(F)c(OC)cc12.COc1cc2c(CCCO)c(=O)[nH]c(Cl)c2cc1F.COc1cc2c3c(nc(Cl)c2cc1F)OCCC3.COc1cc2c3c(nc(F)c2cc1F)OCCC3.COc1cc2cc(=O)[nH]c(Cl)c2cc1F
InChIInChI=1S/C13H13ClFNO3.3C13H11ClFNO2.C13H11F2NO2.C10H7ClFNO2/c1-19-11-6-8-7(3-2-4-17)13(18)16-12(14)9(8)5-10(11)15;1-17-11-6-8-7-3-2-4-18-13(7)16-12(14)9(8)5-10(11)15;1-3-4-18-12-6-8-5-11(17-2)10(15)7-9(8)13(14)16-12;1-3-4-7-8-6-11(18-2)10(15)5-9(8)12(14)16-13(7)17;1-17-11-6-8-7-3-2-4-18-13(7)16-12(15)9(8)5-10(11)14;1-15-8-2-5-3-9(14)13-10(11)6(5)4-7(8)12/h5-6,17H,2-4H2,1H3,(H,16,18);5-6H,2-4H2,1H3;3,5-7H,1,4H2,2H3;3,5-6H,1,4H2,2H3,(H,16,17);5-6H,2-4H2,1H3;2-4H,1H3,(H,13,14)
InChIKeyNEKYWTUAJGVTEW-UHFFFAOYSA-N
MW1567.62 g/mol
LogP17.45
Rot. Bonds14

About 1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline

1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline (PubChem CID 159757336) has the molecular formula C75H64Cl5F7N6O13 and a molecular weight of 1567.62 g/mol. Its IUPAC name is 1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline.

Molecular Properties

Compound Name1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline
PubChem CID159757336
Molecular FormulaC75H64Cl5F7N6O13
Molecular Weight1567.62 g/mol
Exact Mass1564.29
IUPAC Name1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline
SMILESC=CCOc1cc2cc(OC)c(F)cc2c(Cl)n1.C=CCc1c(=O)[nH]c(Cl)c2cc(F)c(OC)cc12.COc1cc2c(CCCO)c(=O)[nH]c(Cl)c2cc1F.COc1cc2c3c(nc(Cl)c2cc1F)OCCC3.COc1cc2c3c(nc(F)c2cc1F)OCCC3.COc1cc2cc(=O)[nH]c(Cl)c2cc1F
InChIInChI=1S/C13H13ClFNO3.3C13H11ClFNO2.C13H11F2NO2.C10H7ClFNO2/c1-19-11-6-8-7(3-2-4-17)13(18)16-12(14)9(8)5-10(11)15;1-17-11-6-8-7-3-2-4-18-13(7)16-12(14)9(8)5-10(11)15;1-3-4-18-12-6-8-5-11(17-2)10(15)7-9(8)13(14)16-12;1-3-4-7-8-6-11(18-2)10(15)5-9(8)12(14)16-13(7)17;1-17-11-6-8-7-3-2-4-18-13(7)16-12(15)9(8)5-10(11)14;1-15-8-2-5-3-9(14)13-10(11)6(5)4-7(8)12/h5-6,17H,2-4H2,1H3,(H,16,18);5-6H,2-4H2,1H3;3,5-7H,1,4H2,2H3;3,5-6H,1,4H2,2H3,(H,16,17);5-6H,2-4H2,1H3;2-4H,1H3,(H,13,14)
InChIKeyNEKYWTUAJGVTEW-UHFFFAOYSA-N
XLogP17.45
TPSA240.55 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001567.62
LogP ≤ 517.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline?
The IUPAC name of 1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline (CID 159757336) is 1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline.
What is the SMILES notation for 1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline?
The canonical SMILES for 1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline is C=CCOc1cc2cc(OC)c(F)cc2c(Cl)n1.C=CCc1c(=O)[nH]c(Cl)c2cc(F)c(OC)cc12.COc1cc2c(CCCO)c(=O)[nH]c(Cl)c2cc1F.COc1cc2c3c(nc(Cl)c2cc1F)OCCC3.COc1cc2c3c(nc(F)c2cc1F)OCCC3.COc1cc2cc(=O)[nH]c(Cl)c2cc1F.
What is the InChIKey of 1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline?
The InChIKey is NEKYWTUAJGVTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3.3C13H11ClFNO2.C13H11F2NO2.C10H7ClFNO2/c1-19-11-6-8-7(3-2-4-17)13(18)16-12(14)9(8)5-10(11)15;1-17-11-6-8-7-3-2-4-18-13(7)16-12(14)9(8)5-10(11)15;1-3-4-18-12-6-8-5-11(17-2)10(15)7-9(8)13(14)16-12;1-3-4-7-8-6-11(18-2)10(15)5-9(8)12(14)16-13(7)17;1-17-11-6-8-7-3-2-4-18-13(7)16-12(15)9(8)5-10(11)14;1-15-8-2-5-3-9(14)13-10(11)6(5)4-7(8)12/h5-6,17H,2-4H2,1H3,(H,16,18);5-6H,2-4H2,1H3;3,5-7H,1,4H2,2H3;3,5-6H,1,4H2,2H3,(H,16,17);5-6H,2-4H2,1H3;2-4H,1H3,(H,13,14).
What are the key properties of 1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline?
1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline has a molecular weight of 1567.62 g/mol, XLogP of 17.45, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline is sourced from PubChem (CID 159757336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).