1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol

C28H27F3N2O3 — CID 66632091

IUPAC1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol
SMILESCCCCOC(O)Cc1c(C)cc2nc(C(F)(F)F)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C28H27F3N2O3/c1-3-4-12-36-24(34)15-20-16(2)14-21-18(6-8-23(33-21)28(29,30)31)26(20)19-5-7-22-25-17(10-13-35-22)9-11-32-27(19)25/h5-9,11,14,24,34H,3-4,10,12-13,15H2,1-2H3
InChIKeyQGCVOMKHJOECKI-UHFFFAOYSA-N
MW496.53 g/mol
LogP6.39
Rot. Bonds7

About 1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol

1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol (PubChem CID 66632091) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol.

Molecular Properties

Compound Name1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol
PubChem CID66632091
Molecular FormulaC28H27F3N2O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol
SMILESCCCCOC(O)Cc1c(C)cc2nc(C(F)(F)F)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C28H27F3N2O3/c1-3-4-12-36-24(34)15-20-16(2)14-21-18(6-8-23(33-21)28(29,30)31)26(20)19-5-7-22-25-17(10-13-35-22)9-11-32-27(19)25/h5-9,11,14,24,34H,3-4,10,12-13,15H2,1-2H3
InChIKeyQGCVOMKHJOECKI-UHFFFAOYSA-N
XLogP6.39
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol?
The IUPAC name of 1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol (CID 66632091) is 1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol.
What is the SMILES notation for 1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol?
The canonical SMILES for 1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol is CCCCOC(O)Cc1c(C)cc2nc(C(F)(F)F)ccc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of 1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol?
The InChIKey is QGCVOMKHJOECKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c1-3-4-12-36-24(34)15-20-16(2)14-21-18(6-8-23(33-21)28(29,30)31)26(20)19-5-7-22-25-17(10-13-35-22)9-11-32-27(19)25/h5-9,11,14,24,34H,3-4,10,12-13,15H2,1-2H3.
What are the key properties of 1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol?
1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol has a molecular weight of 496.53 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]ethanol is sourced from PubChem (CID 66632091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).