(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)

C25H31F10N3O7 — CID 127022695

IUPAC(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28FN3O.3C2HF3O2/c20-17-5-3-16(4-6-17)13-22-14-18-19(15-22)24-12-11-23(18)10-9-21-7-1-2-8-21;3*3-2(4,5)1(6)7/h3-6,18-19H,1-2,7-15H2;3*(H,6,7)/t18-,19+;;;/m1.../s1
InChIKeyGDQCZGCKDPHOLC-HYEHIYQISA-N
MW675.52 g/mol
LogP3.71
Rot. Bonds5

About (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)

(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022695) has the molecular formula C25H31F10N3O7 and a molecular weight of 675.52 g/mol. Its IUPAC name is (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022695
Molecular FormulaC25H31F10N3O7
Molecular Weight675.52 g/mol
Exact Mass675.20
IUPAC Name(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28FN3O.3C2HF3O2/c20-17-5-3-16(4-6-17)13-22-14-18-19(15-22)24-12-11-23(18)10-9-21-7-1-2-8-21;3*3-2(4,5)1(6)7/h3-6,18-19H,1-2,7-15H2;3*(H,6,7)/t18-,19+;;;/m1.../s1
InChIKeyGDQCZGCKDPHOLC-HYEHIYQISA-N
XLogP3.71
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.52
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3aS*,6aR*)-5-(2-fluorobenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56743227
(3aS*,6aR*)-5-(3-fluorobenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56752412
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97402855
2-[(4aR,7aS)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
CID 97510575
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 127023383
(3S*,4S*)-1-(2,4-difluorobenzyl)-4-(4-morpholinyl)-3-pyrrolidinol
CID 30728709
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816
8-[(4-Fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747190
(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxolan-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021296
(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021514
(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127021684
(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021739

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) (CID 127022695) is (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) is Fc1ccc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is GDQCZGCKDPHOLC-HYEHIYQISA-N. The full InChI is InChI=1S/C19H28FN3O.3C2HF3O2/c20-17-5-3-16(4-6-17)13-22-14-18-19(15-22)24-12-11-23(18)10-9-21-7-1-2-8-21;3*3-2(4,5)1(6)7/h3-6,18-19H,1-2,7-15H2;3*(H,6,7)/t18-,19+;;;/m1.../s1.
What are the key properties of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 675.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).