1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C32H39FN2O3 — CID 67252358

IUPAC1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(-c2c(O)ccc3c2CCCC3)c(Cc2ccc(OCCN3CCC(C)CC3)c(F)c2)c1N
InChIInChI=1S/C32H39FN2O3/c1-21-13-15-35(16-14-21)17-18-38-29-11-7-22(20-27(29)33)19-26-25(9-12-30(37-2)32(26)34)31-24-6-4-3-5-23(24)8-10-28(31)36/h7-12,20-21,36H,3-6,13-19,34H2,1-2H3
InChIKeyXBWGKFCZXURLCT-UHFFFAOYSA-N
MW518.67 g/mol
LogP6.37
Rot. Bonds8

About 1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 67252358) has the molecular formula C32H39FN2O3 and a molecular weight of 518.67 g/mol. Its IUPAC name is 1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID67252358
Molecular FormulaC32H39FN2O3
Molecular Weight518.67 g/mol
Exact Mass518.29
IUPAC Name1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(-c2c(O)ccc3c2CCCC3)c(Cc2ccc(OCCN3CCC(C)CC3)c(F)c2)c1N
InChIInChI=1S/C32H39FN2O3/c1-21-13-15-35(16-14-21)17-18-38-29-11-7-22(20-27(29)33)19-26-25(9-12-30(37-2)32(26)34)31-24-6-4-3-5-23(24)8-10-28(31)36/h7-12,20-21,36H,3-6,13-19,34H2,1-2H3
InChIKeyXBWGKFCZXURLCT-UHFFFAOYSA-N
XLogP6.37
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 67252358) is 1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1ccc(-c2c(O)ccc3c2CCCC3)c(Cc2ccc(OCCN3CCC(C)CC3)c(F)c2)c1N.
What is the InChIKey of 1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is XBWGKFCZXURLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O3/c1-21-13-15-35(16-14-21)17-18-38-29-11-7-22(20-27(29)33)19-26-25(9-12-30(37-2)32(26)34)31-24-6-4-3-5-23(24)8-10-28(31)36/h7-12,20-21,36H,3-6,13-19,34H2,1-2H3.
What are the key properties of 1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 518.67 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-[[3-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 67252358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).