[4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol

C37H37FN4O3S — CID 146301635

IUPAC[4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol
SMILESCOc1cc(/C(F)=C/c2cccc(-c3cccc(Nc4nccc5cc(CN6CCCCOS6)cnc45)c3C)c2C)ccc1CO
InChIInChI=1S/C37H37FN4O3S/c1-24-27(19-33(38)28-12-13-30(23-43)35(20-28)44-3)8-6-9-31(24)32-10-7-11-34(25(32)2)41-37-36-29(14-15-39-37)18-26(21-40-36)22-42-16-4-5-17-45-46-42/h6-15,18-21,43H,4-5,16-17,22-23H2,1-3H3,(H,39,41)/b33-19-
InChIKeyVAKJGBWQHXDSBC-APTWKGOFSA-N
MW636.79 g/mol
LogP8.80
Rot. Bonds9

About [4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol

[4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol (PubChem CID 146301635) has the molecular formula C37H37FN4O3S and a molecular weight of 636.79 g/mol. Its IUPAC name is [4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol.

Molecular Properties

Compound Name[4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol
PubChem CID146301635
Molecular FormulaC37H37FN4O3S
Molecular Weight636.79 g/mol
Exact Mass636.26
IUPAC Name[4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol
SMILESCOc1cc(/C(F)=C/c2cccc(-c3cccc(Nc4nccc5cc(CN6CCCCOS6)cnc45)c3C)c2C)ccc1CO
InChIInChI=1S/C37H37FN4O3S/c1-24-27(19-33(38)28-12-13-30(23-43)35(20-28)44-3)8-6-9-31(24)32-10-7-11-34(25(32)2)41-37-36-29(14-15-39-37)18-26(21-40-36)22-42-16-4-5-17-45-46-42/h6-15,18-21,43H,4-5,16-17,22-23H2,1-3H3,(H,39,41)/b33-19-
InChIKeyVAKJGBWQHXDSBC-APTWKGOFSA-N
XLogP8.80
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol?
The IUPAC name of [4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol (CID 146301635) is [4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol.
What is the SMILES notation for [4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol?
The canonical SMILES for [4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol is COc1cc(/C(F)=C/c2cccc(-c3cccc(Nc4nccc5cc(CN6CCCCOS6)cnc45)c3C)c2C)ccc1CO.
What is the InChIKey of [4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol?
The InChIKey is VAKJGBWQHXDSBC-APTWKGOFSA-N. The full InChI is InChI=1S/C37H37FN4O3S/c1-24-27(19-33(38)28-12-13-30(23-43)35(20-28)44-3)8-6-9-31(24)32-10-7-11-34(25(32)2)41-37-36-29(14-15-39-37)18-26(21-40-36)22-42-16-4-5-17-45-46-42/h6-15,18-21,43H,4-5,16-17,22-23H2,1-3H3,(H,39,41)/b33-19-.
What are the key properties of [4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol?
[4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol has a molecular weight of 636.79 g/mol, XLogP of 8.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol is sourced from PubChem (CID 146301635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).