2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

C23H20BrF3N2O4 — CID 91278447

IUPAC2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4cc(Br)ccc43)C(F)(F)F)cc12
InChIInChI=1S/C23H20BrF3N2O4/c1-12-19-10-16(6-8-18(19)20(30)33-29-12)28-21(31)22(32,23(25,26)27)11-14-4-2-3-13-9-15(24)5-7-17(13)14/h5-10,14,32H,2-4,11H2,1H3,(H,28,31)
InChIKeyCOVMCUITQVZATA-UHFFFAOYSA-N
MW525.32 g/mol
LogP5.00
Rot. Bonds4

About 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (PubChem CID 91278447) has the molecular formula C23H20BrF3N2O4 and a molecular weight of 525.32 g/mol. Its IUPAC name is 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
PubChem CID91278447
Molecular FormulaC23H20BrF3N2O4
Molecular Weight525.32 g/mol
Exact Mass524.06
IUPAC Name2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4cc(Br)ccc43)C(F)(F)F)cc12
InChIInChI=1S/C23H20BrF3N2O4/c1-12-19-10-16(6-8-18(19)20(30)33-29-12)28-21(31)22(32,23(25,26)27)11-14-4-2-3-13-9-15(24)5-7-17(13)14/h5-10,14,32H,2-4,11H2,1H3,(H,28,31)
InChIKeyCOVMCUITQVZATA-UHFFFAOYSA-N
XLogP5.00
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.32
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide with MolForge

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Related Compounds

2-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 10073917
2-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 70010579
2-[(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 10457897
3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 10027430
3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 11212571
2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 11685011
2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 42628935
3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 142913774
2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 10139942
3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide
CID 10185369
(2R)-N-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 70009418
(2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 70010577

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The IUPAC name of 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (CID 91278447) is 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.
What is the SMILES notation for 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The canonical SMILES for 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4cc(Br)ccc43)C(F)(F)F)cc12.
What is the InChIKey of 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The InChIKey is COVMCUITQVZATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N2O4/c1-12-19-10-16(6-8-18(19)20(30)33-29-12)28-21(31)22(32,23(25,26)27)11-14-4-2-3-13-9-15(24)5-7-17(13)14/h5-10,14,32H,2-4,11H2,1H3,(H,28,31).
What are the key properties of 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide has a molecular weight of 525.32 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 91278447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).