(2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one

C22H27F3N2O3 — CID 71088303

IUPAC(2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one
SMILESCC1C2Oc3ccc(C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](NC1CCOCC1)C2
InChIInChI=1S/C22H27F3N2O3/c1-13-19-27(12-14-10-15(22(23,24)25)2-3-18(14)30-19)20(28)21(13)7-4-17(11-21)26-16-5-8-29-9-6-16/h2-3,10,13,16-17,19,26H,4-9,11-12H2,1H3/t13?,17-,19?,21+/m1/s1
InChIKeyXAOJZCQGMICZQA-IVAJNGACSA-N
MW424.46 g/mol
LogP3.71
Rot. Bonds2

About (2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one

(2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one (PubChem CID 71088303) has the molecular formula C22H27F3N2O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is (2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one.

Molecular Properties

Compound Name(2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one
PubChem CID71088303
Molecular FormulaC22H27F3N2O3
Molecular Weight424.46 g/mol
Exact Mass424.20
IUPAC Name(2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one
SMILESCC1C2Oc3ccc(C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](NC1CCOCC1)C2
InChIInChI=1S/C22H27F3N2O3/c1-13-19-27(12-14-10-15(22(23,24)25)2-3-18(14)30-19)20(28)21(13)7-4-17(11-21)26-16-5-8-29-9-6-16/h2-3,10,13,16-17,19,26H,4-9,11-12H2,1H3/t13?,17-,19?,21+/m1/s1
InChIKeyXAOJZCQGMICZQA-IVAJNGACSA-N
XLogP3.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one?
The IUPAC name of (2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one (CID 71088303) is (2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one.
What is the SMILES notation for (2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one?
The canonical SMILES for (2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one is CC1C2Oc3ccc(C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](NC1CCOCC1)C2.
What is the InChIKey of (2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one?
The InChIKey is XAOJZCQGMICZQA-IVAJNGACSA-N. The full InChI is InChI=1S/C22H27F3N2O3/c1-13-19-27(12-14-10-15(22(23,24)25)2-3-18(14)30-19)20(28)21(13)7-4-17(11-21)26-16-5-8-29-9-6-16/h2-3,10,13,16-17,19,26H,4-9,11-12H2,1H3/t13?,17-,19?,21+/m1/s1.
What are the key properties of (2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one?
(2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one has a molecular weight of 424.46 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one is sourced from PubChem (CID 71088303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).