2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C37H38FN3O4S — CID 58043988

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Cc2ccc3c(c2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C37H38FN3O4S/c1-39-17-26(14-25(36(39)43)13-22-6-7-24-18-40(28-20-45-21-28)10-8-23(24)12-22)31-15-27(38)16-33(32(31)19-42)41-11-9-30-29-4-2-3-5-34(29)46-35(30)37(41)44/h6-7,12,14-17,28,42H,2-5,8-11,13,18-21H2,1H3
InChIKeyKGHPXLXQFYQTEH-UHFFFAOYSA-N
MW639.79 g/mol
LogP5.17
Rot. Bonds6

About 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58043988) has the molecular formula C37H38FN3O4S and a molecular weight of 639.79 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID58043988
Molecular FormulaC37H38FN3O4S
Molecular Weight639.79 g/mol
Exact Mass639.26
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Cc2ccc3c(c2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C37H38FN3O4S/c1-39-17-26(14-25(36(39)43)13-22-6-7-24-18-40(28-20-45-21-28)10-8-23(24)12-22)31-15-27(38)16-33(32(31)19-42)41-11-9-30-29-4-2-3-5-34(29)46-35(30)37(41)44/h6-7,12,14-17,28,42H,2-5,8-11,13,18-21H2,1H3
InChIKeyKGHPXLXQFYQTEH-UHFFFAOYSA-N
XLogP5.17
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58043988) is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is Cn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Cc2ccc3c(c2)CCN(C2COC2)C3)c1=O.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is KGHPXLXQFYQTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN3O4S/c1-39-17-26(14-25(36(39)43)13-22-6-7-24-18-40(28-20-45-21-28)10-8-23(24)12-22)31-15-27(38)16-33(32(31)19-42)41-11-9-30-29-4-2-3-5-34(29)46-35(30)37(41)44/h6-7,12,14-17,28,42H,2-5,8-11,13,18-21H2,1H3.
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 639.79 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 58043988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).