(4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C23H23F4N5O3 — CID 170378591

IUPAC(4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC4C(C3)C4c3ccn(-c4ccc(F)c(C(F)(F)F)c4)n3)C[C@H]2N1
InChIInChI=1S/C23H23F4N5O3/c24-16-2-1-12(7-15(16)23(25,26)27)32-6-3-17(29-32)21-13-8-31(9-14(13)21)22(34)30-5-4-19-18(10-30)28-20(33)11-35-19/h1-3,6-7,13-14,18-19,21H,4-5,8-11H2,(H,28,33)/t13?,14?,18-,19+,21?/m1/s1
InChIKeyVGOAIZLSUYVONN-LRPRHABSSA-N
MW493.46 g/mol
LogP2.38
Rot. Bonds2

About (4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 170378591) has the molecular formula C23H23F4N5O3 and a molecular weight of 493.46 g/mol. Its IUPAC name is (4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID170378591
Molecular FormulaC23H23F4N5O3
Molecular Weight493.46 g/mol
Exact Mass493.17
IUPAC Name(4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC4C(C3)C4c3ccn(-c4ccc(F)c(C(F)(F)F)c4)n3)C[C@H]2N1
InChIInChI=1S/C23H23F4N5O3/c24-16-2-1-12(7-15(16)23(25,26)27)32-6-3-17(29-32)21-13-8-31(9-14(13)21)22(34)30-5-4-19-18(10-30)28-20(33)11-35-19/h1-3,6-7,13-14,18-19,21H,4-5,8-11H2,(H,28,33)/t13?,14?,18-,19+,21?/m1/s1
InChIKeyVGOAIZLSUYVONN-LRPRHABSSA-N
XLogP2.38
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 170378591) is (4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC4C(C3)C4c3ccn(-c4ccc(F)c(C(F)(F)F)c4)n3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is VGOAIZLSUYVONN-LRPRHABSSA-N. The full InChI is InChI=1S/C23H23F4N5O3/c24-16-2-1-12(7-15(16)23(25,26)27)32-6-3-17(29-32)21-13-8-31(9-14(13)21)22(34)30-5-4-19-18(10-30)28-20(33)11-35-19/h1-3,6-7,13-14,18-19,21H,4-5,8-11H2,(H,28,33)/t13?,14?,18-,19+,21?/m1/s1.
What are the key properties of (4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 493.46 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[6-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 170378591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).