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

C15H22N4O — CID 97402785

IUPAC(4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ccc(N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)nn1
InChIInChI=1S/C15H22N4O/c1-11-2-5-15(17-16-11)19-9-13-14(10-19)20-7-6-18(13)8-12-3-4-12/h2,5,12-14H,3-4,6-10H2,1H3/t13-,14+/m1/s1
InChIKeyOKGPASFDVCCYEC-KGLIPLIRSA-N
MW274.37 g/mol
LogP1.08
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

(4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97402785) has the molecular formula C15H22N4O and a molecular weight of 274.37 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.

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
PubChem CID97402785
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ccc(N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)nn1
InChIInChI=1S/C15H22N4O/c1-11-2-5-15(17-16-11)19-9-13-14(10-19)20-7-6-18(13)8-12-3-4-12/h2,5,12-14H,3-4,6-10H2,1H3/t13-,14+/m1/s1
InChIKeyOKGPASFDVCCYEC-KGLIPLIRSA-N
XLogP1.08
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine 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?
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 (CID 97402785) is (4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
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?
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 is Cc1ccc(N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)nn1.
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?
The InChIKey is OKGPASFDVCCYEC-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H22N4O/c1-11-2-5-15(17-16-11)19-9-13-14(10-19)20-7-6-18(13)8-12-3-4-12/h2,5,12-14H,3-4,6-10H2,1H3/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?
(4aR,7aS)-4-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 274.37 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 97402785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).