(4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

C17H23F3N4O3 — CID 127022433

IUPAC(4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-11-2-5-15(17-16-11)19-9-13-14(10-19)20-7-6-18(13)8-12-3-4-12;3-2(4,5)1(6)7/h2,5,12-14H,3-4,6-10H2,1H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyDVGUBKYATFCHKG-DFQHDRSWSA-N
MW388.39 g/mol
LogP1.72
Rot. Bonds3

About (4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 127022433) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID127022433
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name(4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-11-2-5-15(17-16-11)19-9-13-14(10-19)20-7-6-18(13)8-12-3-4-12;3-2(4,5)1(6)7/h2,5,12-14H,3-4,6-10H2,1H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyDVGUBKYATFCHKG-DFQHDRSWSA-N
XLogP1.72
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 127022433) is (4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is Cc1ccc(N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is DVGUBKYATFCHKG-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H22N4O.C2HF3O2/c1-11-2-5-15(17-16-11)19-9-13-14(10-19)20-7-6-18(13)8-12-3-4-12;3-2(4,5)1(6)7/h2,5,12-14H,3-4,6-10H2,1H3;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 388.39 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).