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

C18H21FN4O — CID 97402861

IUPAC(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ccc(N2CCO[C@H]3CN(Cc4ccc(F)cc4)C[C@H]32)nn1
InChIInChI=1S/C18H21FN4O/c1-13-2-7-18(21-20-13)23-8-9-24-17-12-22(11-16(17)23)10-14-3-5-15(19)6-4-14/h2-7,16-17H,8-12H2,1H3/t16-,17+/m1/s1
InChIKeyUUCCWHLSRKZBKO-SJORKVTESA-N
MW328.39 g/mol
LogP2.01
Rot. Bonds3

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

(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97402861) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97402861
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ccc(N2CCO[C@H]3CN(Cc4ccc(F)cc4)C[C@H]32)nn1
InChIInChI=1S/C18H21FN4O/c1-13-2-7-18(21-20-13)23-8-9-24-17-12-22(11-16(17)23)10-14-3-5-15(19)6-4-14/h2-7,16-17H,8-12H2,1H3/t16-,17+/m1/s1
InChIKeyUUCCWHLSRKZBKO-SJORKVTESA-N
XLogP2.01
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(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)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97402861) is (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(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)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Cc1ccc(N2CCO[C@H]3CN(Cc4ccc(F)cc4)C[C@H]32)nn1.
What is the InChIKey of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is UUCCWHLSRKZBKO-SJORKVTESA-N. The full InChI is InChI=1S/C18H21FN4O/c1-13-2-7-18(21-20-13)23-8-9-24-17-12-22(11-16(17)23)10-14-3-5-15(19)6-4-14/h2-7,16-17H,8-12H2,1H3/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 328.39 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97402861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).