(1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one

C22H22F3NO2 — CID 71505773

IUPAC(1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one
SMILESCC(C)(C)c1ccc2c(c1)N[C@@H]1[C@@H](CC(=O)[C@H]1c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C22H22F3NO2/c1-21(2,3)14-8-9-17-15(10-14)26-20-18(28-17)11-16(27)19(20)12-4-6-13(7-5-12)22(23,24)25/h4-10,18-20,26H,11H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyJEASYLXUMJWSLS-VAMGGRTRSA-N
MW389.42 g/mol
LogP5.30
Rot. Bonds1

About (1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one

(1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one (PubChem CID 71505773) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is (1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one
PubChem CID71505773
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name(1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one
SMILESCC(C)(C)c1ccc2c(c1)N[C@@H]1[C@@H](CC(=O)[C@H]1c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C22H22F3NO2/c1-21(2,3)14-8-9-17-15(10-14)26-20-18(28-17)11-16(27)19(20)12-4-6-13(7-5-12)22(23,24)25/h4-10,18-20,26H,11H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyJEASYLXUMJWSLS-VAMGGRTRSA-N
XLogP5.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one with MolForge

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Related Compounds

8-tert-butyl-2-methyl-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 115825490
8-tert-butyl-1,3,4,4a,10,10a-hexahydropyrano[4,3-b][1,4]benzoxazine
CID 115825492
5-tert-butyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indole
CID 4984250
3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837582
6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 118982343
(2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one
CID 94545576
2,6-bis(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81197834
2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 83397527
(4S)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 124509749
2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 141178570
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
(5S)-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 69224006

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one?
The IUPAC name of (1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one (CID 71505773) is (1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one.
What is the SMILES notation for (1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one?
The canonical SMILES for (1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one is CC(C)(C)c1ccc2c(c1)N[C@@H]1[C@@H](CC(=O)[C@H]1c1ccc(C(F)(F)F)cc1)O2.
What is the InChIKey of (1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one?
The InChIKey is JEASYLXUMJWSLS-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-21(2,3)14-8-9-17-15(10-14)26-20-18(28-17)11-16(27)19(20)12-4-6-13(7-5-12)22(23,24)25/h4-10,18-20,26H,11H2,1-3H3/t18-,19-,20-/m1/s1.
What are the key properties of (1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one?
(1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one has a molecular weight of 389.42 g/mol, XLogP of 5.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one is sourced from PubChem (CID 71505773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).