6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C33H39FN2O3 — CID 66628190

IUPAC6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(C2CCc3cc(O)ccc3C2)c(NCCc2ccc(OCCN3C4CCC3CC4)c(F)c2)c1
InChIInChI=1S/C33H39FN2O3/c1-38-29-11-12-30(25-4-3-24-20-28(37)10-5-23(24)19-25)32(21-29)35-15-14-22-2-13-33(31(34)18-22)39-17-16-36-26-6-7-27(36)9-8-26/h2,5,10-13,18,20-21,25-27,35,37H,3-4,6-9,14-17,19H2,1H3
InChIKeyHDKQVPUYJGHCIK-UHFFFAOYSA-N
MW530.68 g/mol
LogP6.47
Rot. Bonds10

About 6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66628190) has the molecular formula C33H39FN2O3 and a molecular weight of 530.68 g/mol. Its IUPAC name is 6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID66628190
Molecular FormulaC33H39FN2O3
Molecular Weight530.68 g/mol
Exact Mass530.29
IUPAC Name6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(C2CCc3cc(O)ccc3C2)c(NCCc2ccc(OCCN3C4CCC3CC4)c(F)c2)c1
InChIInChI=1S/C33H39FN2O3/c1-38-29-11-12-30(25-4-3-24-20-28(37)10-5-23(24)19-25)32(21-29)35-15-14-22-2-13-33(31(34)18-22)39-17-16-36-26-6-7-27(36)9-8-26/h2,5,10-13,18,20-21,25-27,35,37H,3-4,6-9,14-17,19H2,1H3
InChIKeyHDKQVPUYJGHCIK-UHFFFAOYSA-N
XLogP6.47
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66628190) is 6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1ccc(C2CCc3cc(O)ccc3C2)c(NCCc2ccc(OCCN3C4CCC3CC4)c(F)c2)c1.
What is the InChIKey of 6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is HDKQVPUYJGHCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O3/c1-38-29-11-12-30(25-4-3-24-20-28(37)10-5-23(24)19-25)32(21-29)35-15-14-22-2-13-33(31(34)18-22)39-17-16-36-26-6-7-27(36)9-8-26/h2,5,10-13,18,20-21,25-27,35,37H,3-4,6-9,14-17,19H2,1H3.
What are the key properties of 6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 530.68 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66628190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).