(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone

C20H17F4NO2 — CID 145269095

IUPAC(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone
SMILESCc1c(F)c(F)c(F)c(F)c1C(=O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C20H17F4NO2/c1-9-13(15(22)17(24)16(23)14(9)21)20(27)12-8-10-4-2-6-25-7-3-5-11(18(10)25)19(12)26/h8,26H,2-7H2,1H3
InChIKeyMJPCBLOLPPJPMU-UHFFFAOYSA-N
MW379.35 g/mol
LogP4.19
Rot. Bonds2

About (6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone

(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone (PubChem CID 145269095) has the molecular formula C20H17F4NO2 and a molecular weight of 379.35 g/mol. Its IUPAC name is (6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone.

Molecular Properties

Compound Name(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone
PubChem CID145269095
Molecular FormulaC20H17F4NO2
Molecular Weight379.35 g/mol
Exact Mass379.12
IUPAC Name(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone
SMILESCc1c(F)c(F)c(F)c(F)c1C(=O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C20H17F4NO2/c1-9-13(15(22)17(24)16(23)14(9)21)20(27)12-8-10-4-2-6-25-7-3-5-11(18(10)25)19(12)26/h8,26H,2-7H2,1H3
InChIKeyMJPCBLOLPPJPMU-UHFFFAOYSA-N
XLogP4.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone?
The IUPAC name of (6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone (CID 145269095) is (6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone.
What is the SMILES notation for (6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone?
The canonical SMILES for (6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone is Cc1c(F)c(F)c(F)c(F)c1C(=O)c1cc2c3c(c1O)CCCN3CCC2.
What is the InChIKey of (6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone?
The InChIKey is MJPCBLOLPPJPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NO2/c1-9-13(15(22)17(24)16(23)14(9)21)20(27)12-8-10-4-2-6-25-7-3-5-11(18(10)25)19(12)26/h8,26H,2-7H2,1H3.
What are the key properties of (6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone?
(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone has a molecular weight of 379.35 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)methanone is sourced from PubChem (CID 145269095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).