8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol

C17H17ClFNO2 — CID 19976137

IUPAC8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol
SMILESCC1(C)COc2cc(Cl)c(F)cc2C(O)(c2ccccn2)C1
InChIInChI=1S/C17H17ClFNO2/c1-16(2)9-17(21,15-5-3-4-6-20-15)11-7-13(19)12(18)8-14(11)22-10-16/h3-8,21H,9-10H2,1-2H3
InChIKeyIMBWDSJLTZXMGV-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.92
Rot. Bonds1

About 8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol

8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol (PubChem CID 19976137) has the molecular formula C17H17ClFNO2 and a molecular weight of 321.78 g/mol. Its IUPAC name is 8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol
PubChem CID19976137
Molecular FormulaC17H17ClFNO2
Molecular Weight321.78 g/mol
Exact Mass321.09
IUPAC Name8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol
SMILESCC1(C)COc2cc(Cl)c(F)cc2C(O)(c2ccccn2)C1
InChIInChI=1S/C17H17ClFNO2/c1-16(2)9-17(21,15-5-3-4-6-20-15)11-7-13(19)12(18)8-14(11)22-10-16/h3-8,21H,9-10H2,1-2H3
InChIKeyIMBWDSJLTZXMGV-UHFFFAOYSA-N
XLogP3.92
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol with MolForge

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Related Compounds

5,5-dimethyl-3-pyridin-2-yldioxolan-3-ol
CID 15734054
3-pyridin-2-yl-2H-1,4-benzodioxin-3-ol
CID 2831231
2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine
CID 19031350
2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-1-benzofuran-3-ol
CID 156855609
azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine
CID 166749159
2-(3-methyl-1-bicyclo[1.1.1]pentanyl)pyridine
CID 163800991
7-chloro-6-fluoro-2,2-dimethyl-3,4-dihydrochromene
CID 171787942
N-(2-chloro-4-fluorophenyl)-2-[(4R)-4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl]acetamide
CID 97021769
2,5,5-trimethyl-2-pyridin-2-yl-1,3-oxazinane
CID 117226779
3-hydroxy-3-pyridin-2-yl-2-benzofuran-1-one
CID 14915521
2-(3-chloro-4-fluorophenyl)pyridine
CID 11644141
(1aR,7bS)-1a-methyl-1,2-dihydrocyclopropa[c]chromen-7b-ol
CID 164684749

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol?
The IUPAC name of 8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol (CID 19976137) is 8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol.
What is the SMILES notation for 8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol?
The canonical SMILES for 8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol is CC1(C)COc2cc(Cl)c(F)cc2C(O)(c2ccccn2)C1.
What is the InChIKey of 8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol?
The InChIKey is IMBWDSJLTZXMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO2/c1-16(2)9-17(21,15-5-3-4-6-20-15)11-7-13(19)12(18)8-14(11)22-10-16/h3-8,21H,9-10H2,1-2H3.
What are the key properties of 8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol?
8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol has a molecular weight of 321.78 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol is sourced from PubChem (CID 19976137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).