9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine

C20H16F2N2O — CID 67114177

IUPAC9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine
SMILESCC1(C)CN=C(c2cnc3c(F)cccc3c2)c2cccc(F)c2O1
InChIInChI=1S/C20H16F2N2O/c1-20(2)11-24-17(14-6-4-8-16(22)19(14)25-20)13-9-12-5-3-7-15(21)18(12)23-10-13/h3-10H,11H2,1-2H3
InChIKeyXGWRNAFDSFCRRJ-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.52
Rot. Bonds1

About 9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine

9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine (PubChem CID 67114177) has the molecular formula C20H16F2N2O and a molecular weight of 338.36 g/mol. Its IUPAC name is 9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine.

Molecular Properties

Compound Name9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine
PubChem CID67114177
Molecular FormulaC20H16F2N2O
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine
SMILESCC1(C)CN=C(c2cnc3c(F)cccc3c2)c2cccc(F)c2O1
InChIInChI=1S/C20H16F2N2O/c1-20(2)11-24-17(14-6-4-8-16(22)19(14)25-20)13-9-12-5-3-7-15(21)18(12)23-10-13/h3-10H,11H2,1-2H3
InChIKeyXGWRNAFDSFCRRJ-UHFFFAOYSA-N
XLogP4.52
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine
CID 67113901
4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine
CID 165392471
4-(8-fluoroquinolin-3-yl)-1,2,2-trimethylquinazoline
CID 167451965
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
(4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine
CID 146460646
7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine
CID 165392469
3-(1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl)-8-fluoroquinoline
CID 176667061
3-(3,3-dimethyl-6-pyridin-2-yl-4H-pyrrolo[1,2-a]pyrazin-1-yl)-8-fluoroquinoline
CID 156881432
(3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline
CID 171488615
1-(8-fluoroquinolin-3-yl)ethanone
CID 75355413
8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline
CID 90308670
4-ethyl-5-fluoro-1-quinolin-3-yl-3,4-dihydroisoquinoline
CID 71424801

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine?
The IUPAC name of 9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine (CID 67114177) is 9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine.
What is the SMILES notation for 9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine?
The canonical SMILES for 9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine is CC1(C)CN=C(c2cnc3c(F)cccc3c2)c2cccc(F)c2O1.
What is the InChIKey of 9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine?
The InChIKey is XGWRNAFDSFCRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O/c1-20(2)11-24-17(14-6-4-8-16(22)19(14)25-20)13-9-12-5-3-7-15(21)18(12)23-10-13/h3-10H,11H2,1-2H3.
What are the key properties of 9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine?
9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine has a molecular weight of 338.36 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine is sourced from PubChem (CID 67114177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).