10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol

C27H35F2NO2 — CID 142655308

IUPAC10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
SMILESCC(C)C(CN1CCC2(C)c3cccc(O)c3CC1C2(C)C)OCc1c(F)cccc1F
InChIInChI=1S/C27H35F2NO2/c1-17(2)24(32-16-19-21(28)9-7-10-22(19)29)15-30-13-12-27(5)20-8-6-11-23(31)18(20)14-25(30)26(27,3)4/h6-11,17,24-25,31H,12-16H2,1-5H3
InChIKeyTVGJJNKFAZQZOU-UHFFFAOYSA-N
MW443.58 g/mol
LogP5.83
Rot. Bonds6

About 10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol

10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol (PubChem CID 142655308) has the molecular formula C27H35F2NO2 and a molecular weight of 443.58 g/mol. Its IUPAC name is 10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol.

Molecular Properties

Compound Name10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
PubChem CID142655308
Molecular FormulaC27H35F2NO2
Molecular Weight443.58 g/mol
Exact Mass443.26
IUPAC Name10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
SMILESCC(C)C(CN1CCC2(C)c3cccc(O)c3CC1C2(C)C)OCc1c(F)cccc1F
InChIInChI=1S/C27H35F2NO2/c1-17(2)24(32-16-19-21(28)9-7-10-22(19)29)15-30-13-12-27(5)20-8-6-11-23(31)18(20)14-25(30)26(27,3)4/h6-11,17,24-25,31H,12-16H2,1-5H3
InChIKeyTVGJJNKFAZQZOU-UHFFFAOYSA-N
XLogP5.83
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
The IUPAC name of 10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol (CID 142655308) is 10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol.
What is the SMILES notation for 10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
The canonical SMILES for 10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol is CC(C)C(CN1CCC2(C)c3cccc(O)c3CC1C2(C)C)OCc1c(F)cccc1F.
What is the InChIKey of 10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
The InChIKey is TVGJJNKFAZQZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2NO2/c1-17(2)24(32-16-19-21(28)9-7-10-22(19)29)15-30-13-12-27(5)20-8-6-11-23(31)18(20)14-25(30)26(27,3)4/h6-11,17,24-25,31H,12-16H2,1-5H3.
What are the key properties of 10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol has a molecular weight of 443.58 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol is sourced from PubChem (CID 142655308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).