(4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C17H26N4O2 — CID 56775140

IUPAC(4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(C3CCCCC3)C[C@H]21
InChIInChI=1S/C17H26N4O2/c1-19-8-7-18-16(19)11-21-14-9-20(13-5-3-2-4-6-13)10-15(14)23-12-17(21)22/h7-8,13-15H,2-6,9-12H2,1H3/t14-,15+/m1/s1
InChIKeyYDBLBZHTMONTES-CABCVRRESA-N
MW318.42 g/mol
LogP1.16
Rot. Bonds3

About (4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775140) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775140
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(C3CCCCC3)C[C@H]21
InChIInChI=1S/C17H26N4O2/c1-19-8-7-18-16(19)11-21-14-9-20(13-5-3-2-4-6-13)10-15(14)23-12-17(21)22/h7-8,13-15H,2-6,9-12H2,1H3/t14-,15+/m1/s1
InChIKeyYDBLBZHTMONTES-CABCVRRESA-N
XLogP1.16
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775140) is (4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cn1ccnc1CN1C(=O)CO[C@H]2CN(C3CCCCC3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is YDBLBZHTMONTES-CABCVRRESA-N. The full InChI is InChI=1S/C17H26N4O2/c1-19-8-7-18-16(19)11-21-14-9-20(13-5-3-2-4-6-13)10-15(14)23-12-17(21)22/h7-8,13-15H,2-6,9-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 318.42 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).