6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine

C87H99F4N9O5 — CID 161169532

IUPAC6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(c1ccc(F)cc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccccn1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccncc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ncccn1)CO2
InChIInChI=1S/C19H20F3NO.C18H20FNO.2C17H20N2O.C16H19N3O/c1-18(2,3)14-7-8-17-13(9-14)11-23(12-24-17)16-6-4-5-15(10-16)19(20,21)22;1-18(2,3)14-4-9-17-13(10-14)11-20(12-21-17)16-7-5-15(19)6-8-16;1-17(2,3)14-4-5-16-13(10-14)11-19(12-20-16)15-6-8-18-9-7-15;1-17(2,3)14-7-8-15-13(10-14)11-19(12-20-15)16-6-4-5-9-18-16;1-16(2,3)13-5-6-14-12(9-13)10-19(11-20-14)15-17-7-4-8-18-15/h4-10H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3;2*4-10H,11-12H2,1-3H3;4-9H,10-11H2,1-3H3
InChIKeyUQZMZIQAEOITQL-UHFFFAOYSA-N
MW1426.80 g/mol
LogP20.44
Rot. Bonds5

About 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine

6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 161169532) has the molecular formula C87H99F4N9O5 and a molecular weight of 1426.80 g/mol. Its IUPAC name is 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID161169532
Molecular FormulaC87H99F4N9O5
Molecular Weight1426.80 g/mol
Exact Mass1425.77
IUPAC Name6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(c1ccc(F)cc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccccn1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccncc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ncccn1)CO2
InChIInChI=1S/C19H20F3NO.C18H20FNO.2C17H20N2O.C16H19N3O/c1-18(2,3)14-7-8-17-13(9-14)11-23(12-24-17)16-6-4-5-15(10-16)19(20,21)22;1-18(2,3)14-4-9-17-13(10-14)11-20(12-21-17)16-7-5-15(19)6-8-16;1-17(2,3)14-4-5-16-13(10-14)11-19(12-20-16)15-6-8-18-9-7-15;1-17(2,3)14-7-8-15-13(10-14)11-19(12-20-15)16-6-4-5-9-18-16;1-16(2,3)13-5-6-14-12(9-13)10-19(11-20-14)15-17-7-4-8-18-15/h4-10H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3;2*4-10H,11-12H2,1-3H3;4-9H,10-11H2,1-3H3
InChIKeyUQZMZIQAEOITQL-UHFFFAOYSA-N
XLogP20.44
TPSA113.91 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.80
LogP ≤ 520.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Related Compounds

(3,5-Bis-trifluoromethyl-benzyl)-(5-bromo-pyrimidin-2-yl)-[2-(5-isopropyl-2-methoxy-phenyl)-quinolin-3-ylmethyl]-amine
CID 24758878
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 69092293
4-(4,4-Difluorocyclohexyl)-3-{fluoro[4-(trifluoromethyl)phenyl]methyl}-5-[(4-methoxybenzyl)oxy]-7,7-dimethyl-2-[1-(pyrimidin-2-yl)piperidin-4-yl]-5,6,7,8-tetrahydroquinoline
CID 86682424
(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline
CID 89523210
(5S)-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline
CID 89523211
4-[2-amino-5-(5-fluoro-6-methoxy-3-pyridinyl)-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
CID 142788978
2-(2,4-Difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
CID 144947631
3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 157151363
3-(4-Tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-[1,1,1,3,3,3-hexafluoro-2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine;3-pyridin-2-yl-2,4-dihydropyrido[3,2-e][1,3]oxazine
CID 157443783
3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 157583219
8-(3,4-Difluorophenyl)-2-methyl-7,10-dihydropyrido[3,2-h][2,3]benzoxazine;3-pyridin-3-yl-2,4-dihydropyrido[3,2-e][1,3]oxazine;bis(3-pyridin-4-yl-2,4-dihydropyrido[3,2-e][1,3]oxazine);3-pyrimidin-2-yl-2,4-dihydropyrido[3,2-e][1,3]oxazine;8-[3-(trifluoromethyl)phenyl]-7,10-dihydropyrido[3,2-h][2,3]benzoxazine
CID 157628974
CID 157725867
CID 157725867

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine (CID 161169532) is 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine is CC(C)(C)c1ccc2c(c1)CN(c1ccc(F)cc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccccn1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccncc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ncccn1)CO2.
What is the InChIKey of 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is UQZMZIQAEOITQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO.C18H20FNO.2C17H20N2O.C16H19N3O/c1-18(2,3)14-7-8-17-13(9-14)11-23(12-24-17)16-6-4-5-15(10-16)19(20,21)22;1-18(2,3)14-4-9-17-13(10-14)11-20(12-21-17)16-7-5-15(19)6-8-16;1-17(2,3)14-4-5-16-13(10-14)11-19(12-20-16)15-6-8-18-9-7-15;1-17(2,3)14-7-8-15-13(10-14)11-19(12-20-15)16-6-4-5-9-18-16;1-16(2,3)13-5-6-14-12(9-13)10-19(11-20-14)15-17-7-4-8-18-15/h4-10H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3;2*4-10H,11-12H2,1-3H3;4-9H,10-11H2,1-3H3.
What are the key properties of 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 1426.80 g/mol, XLogP of 20.44, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 161169532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).