2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole

C32H28FN3O3S — CID 71560939

IUPAC2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)cs4)cn3)cc1)CC2
InChIInChI=1S/C32H28FN3O3S/c1-37-29-15-23-13-14-36(19-25(23)16-30(29)38-2)18-21-3-10-27(11-4-21)39-31-12-7-24(17-34-31)32-35-28(20-40-32)22-5-8-26(33)9-6-22/h3-12,15-17,20H,13-14,18-19H2,1-2H3
InChIKeyHOCINXKSOFDSJA-UHFFFAOYSA-N
MW553.66 g/mol
LogP7.38
Rot. Bonds8

About 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole

2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole (PubChem CID 71560939) has the molecular formula C32H28FN3O3S and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole
PubChem CID71560939
Molecular FormulaC32H28FN3O3S
Molecular Weight553.66 g/mol
Exact Mass553.18
IUPAC Name2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)cs4)cn3)cc1)CC2
InChIInChI=1S/C32H28FN3O3S/c1-37-29-15-23-13-14-36(19-25(23)16-30(29)38-2)18-21-3-10-27(11-4-21)39-31-12-7-24(17-34-31)32-35-28(20-40-32)22-5-8-26(33)9-6-22/h3-12,15-17,20H,13-14,18-19H2,1-2H3
InChIKeyHOCINXKSOFDSJA-UHFFFAOYSA-N
XLogP7.38
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole?
The IUPAC name of 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole (CID 71560939) is 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole is COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)cs4)cn3)cc1)CC2.
What is the InChIKey of 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole?
The InChIKey is HOCINXKSOFDSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O3S/c1-37-29-15-23-13-14-36(19-25(23)16-30(29)38-2)18-21-3-10-27(11-4-21)39-31-12-7-24(17-34-31)32-35-28(20-40-32)22-5-8-26(33)9-6-22/h3-12,15-17,20H,13-14,18-19H2,1-2H3.
What are the key properties of 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole?
2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole has a molecular weight of 553.66 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 71560939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).