(4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine

C16H17F4NO — CID 126682362

IUPAC(4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine
SMILESCC1=N[C@](C)(c2ccccc2F)[C@@H](F)[C@@H](C(F)(F)C2CC2)O1
InChIInChI=1S/C16H17F4NO/c1-9-21-15(2,11-5-3-4-6-12(11)17)13(18)14(22-9)16(19,20)10-7-8-10/h3-6,10,13-14H,7-8H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyIAIZAZGYKAMYMT-SOUVJXGZSA-N
MW315.31 g/mol
LogP4.24
Rot. Bonds3

About (4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine

(4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine (PubChem CID 126682362) has the molecular formula C16H17F4NO and a molecular weight of 315.31 g/mol. Its IUPAC name is (4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine.

Molecular Properties

Compound Name(4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine
PubChem CID126682362
Molecular FormulaC16H17F4NO
Molecular Weight315.31 g/mol
Exact Mass315.12
IUPAC Name(4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine
SMILESCC1=N[C@](C)(c2ccccc2F)[C@@H](F)[C@@H](C(F)(F)C2CC2)O1
InChIInChI=1S/C16H17F4NO/c1-9-21-15(2,11-5-3-4-6-12(11)17)13(18)14(22-9)16(19,20)10-7-8-10/h3-6,10,13-14H,7-8H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyIAIZAZGYKAMYMT-SOUVJXGZSA-N
XLogP4.24
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine?
The IUPAC name of (4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine (CID 126682362) is (4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine.
What is the SMILES notation for (4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine?
The canonical SMILES for (4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine is CC1=N[C@](C)(c2ccccc2F)[C@@H](F)[C@@H](C(F)(F)C2CC2)O1.
What is the InChIKey of (4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine?
The InChIKey is IAIZAZGYKAMYMT-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H17F4NO/c1-9-21-15(2,11-5-3-4-6-12(11)17)13(18)14(22-9)16(19,20)10-7-8-10/h3-6,10,13-14H,7-8H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of (4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine?
(4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine has a molecular weight of 315.31 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine is sourced from PubChem (CID 126682362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).