(3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C25H20F6N2O2 — CID 11179432

IUPAC(3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC[C@@H]1COc2nccc(-c3ccccc3)c2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H20F6N2O2/c1-15-12-33(13-16-9-18(24(26,27)28)11-19(10-16)25(29,30)31)23(34)21-20(17-5-3-2-4-6-17)7-8-32-22(21)35-14-15/h2-11,15H,12-14H2,1H3/t15-/m0/s1
InChIKeyNLHDZIOBAMLXHA-HNNXBMFYSA-N
MW494.44 g/mol
LogP6.46
Rot. Bonds3

About (3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 11179432) has the molecular formula C25H20F6N2O2 and a molecular weight of 494.44 g/mol. Its IUPAC name is (3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name(3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID11179432
Molecular FormulaC25H20F6N2O2
Molecular Weight494.44 g/mol
Exact Mass494.14
IUPAC Name(3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC[C@@H]1COc2nccc(-c3ccccc3)c2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H20F6N2O2/c1-15-12-33(13-16-9-18(24(26,27)28)11-19(10-16)25(29,30)31)23(34)21-20(17-5-3-2-4-6-17)7-8-32-22(21)35-14-15/h2-11,15H,12-14H2,1H3/t15-/m0/s1
InChIKeyNLHDZIOBAMLXHA-HNNXBMFYSA-N
XLogP6.46
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of (3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 11179432) is (3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for (3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for (3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is C[C@@H]1COc2nccc(-c3ccccc3)c2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of (3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is NLHDZIOBAMLXHA-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20F6N2O2/c1-15-12-33(13-16-9-18(24(26,27)28)11-19(10-16)25(29,30)31)23(34)21-20(17-5-3-2-4-6-17)7-8-32-22(21)35-14-15/h2-11,15H,12-14H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 494.44 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 11179432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).