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

C17H21N5O — CID 97377499

IUPAC(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ccc(N2CCO[C@H]3CN(Cc4ccncc4)C[C@H]32)nn1
InChIInChI=1S/C17H21N5O/c1-13-2-3-17(20-19-13)22-8-9-23-16-12-21(11-15(16)22)10-14-4-6-18-7-5-14/h2-7,15-16H,8-12H2,1H3/t15-,16+/m1/s1
InChIKeyQJXTXAGXRRNOFN-CVEARBPZSA-N
MW311.39 g/mol
LogP1.27
Rot. Bonds3

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

(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97377499) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97377499
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ccc(N2CCO[C@H]3CN(Cc4ccncc4)C[C@H]32)nn1
InChIInChI=1S/C17H21N5O/c1-13-2-3-17(20-19-13)22-8-9-23-16-12-21(11-15(16)22)10-14-4-6-18-7-5-14/h2-7,15-16H,8-12H2,1H3/t15-,16+/m1/s1
InChIKeyQJXTXAGXRRNOFN-CVEARBPZSA-N
XLogP1.27
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97377499) is (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Cc1ccc(N2CCO[C@H]3CN(Cc4ccncc4)C[C@H]32)nn1.
What is the InChIKey of (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is QJXTXAGXRRNOFN-CVEARBPZSA-N. The full InChI is InChI=1S/C17H21N5O/c1-13-2-3-17(20-19-13)22-8-9-23-16-12-21(11-15(16)22)10-14-4-6-18-7-5-14/h2-7,15-16H,8-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 311.39 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97377499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).