benzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid

C19H14BrF4N3O4 — CID 90373027

IUPACbenzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
SMILESC[C@@]1(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)OC(N(C(=O)O)C(=O)c2ccccc2)=N1
InChIInChI=1S/C19H14BrF4N3O4/c1-18(12-7-11(20)9-25-14(12)21)8-13(19(22,23)24)31-16(26-18)27(17(29)30)15(28)10-5-3-2-4-6-10/h2-7,9,13H,8H2,1H3,(H,29,30)/t13-,18-/m0/s1
InChIKeyOWZNHSJYSXEBMO-UGSOOPFHSA-N
MW504.23 g/mol
LogP4.73
Rot. Bonds2

About benzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid

benzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid (PubChem CID 90373027) has the molecular formula C19H14BrF4N3O4 and a molecular weight of 504.23 g/mol. Its IUPAC name is benzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
PubChem CID90373027
Molecular FormulaC19H14BrF4N3O4
Molecular Weight504.23 g/mol
Exact Mass503.01
IUPAC Namebenzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
SMILESC[C@@]1(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)OC(N(C(=O)O)C(=O)c2ccccc2)=N1
InChIInChI=1S/C19H14BrF4N3O4/c1-18(12-7-11(20)9-25-14(12)21)8-13(19(22,23)24)31-16(26-18)27(17(29)30)15(28)10-5-3-2-4-6-10/h2-7,9,13H,8H2,1H3,(H,29,30)/t13-,18-/m0/s1
InChIKeyOWZNHSJYSXEBMO-UGSOOPFHSA-N
XLogP4.73
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.23
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
The IUPAC name of benzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid (CID 90373027) is benzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid.
What is the SMILES notation for benzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
The canonical SMILES for benzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid is C[C@@]1(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)OC(N(C(=O)O)C(=O)c2ccccc2)=N1.
What is the InChIKey of benzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
The InChIKey is OWZNHSJYSXEBMO-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H14BrF4N3O4/c1-18(12-7-11(20)9-25-14(12)21)8-13(19(22,23)24)31-16(26-18)27(17(29)30)15(28)10-5-3-2-4-6-10/h2-7,9,13H,8H2,1H3,(H,29,30)/t13-,18-/m0/s1.
What are the key properties of benzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
benzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid has a molecular weight of 504.23 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid is sourced from PubChem (CID 90373027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).