(4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C20H25N3O3 — CID 110140035

IUPAC(4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3cccc4[nH]ccc34)C[C@@H]2N1C1CCOCC1
InChIInChI=1S/C20H25N3O3/c24-20-13-26-19-12-22(10-14-2-1-3-17-16(14)4-7-21-17)11-18(19)23(20)15-5-8-25-9-6-15/h1-4,7,15,18-19,21H,5-6,8-13H2/t18-,19-/m0/s1
InChIKeyWPMPHPRHQPRLJD-OALUTQOASA-N
MW355.44 g/mol
LogP1.76
Rot. Bonds3

About (4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110140035) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110140035
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3cccc4[nH]ccc34)C[C@@H]2N1C1CCOCC1
InChIInChI=1S/C20H25N3O3/c24-20-13-26-19-12-22(10-14-2-1-3-17-16(14)4-7-21-17)11-18(19)23(20)15-5-8-25-9-6-15/h1-4,7,15,18-19,21H,5-6,8-13H2/t18-,19-/m0/s1
InChIKeyWPMPHPRHQPRLJD-OALUTQOASA-N
XLogP1.76
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-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 (4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110140035) is (4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3cccc4[nH]ccc34)C[C@@H]2N1C1CCOCC1.
What is the InChIKey of (4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is WPMPHPRHQPRLJD-OALUTQOASA-N. The full InChI is InChI=1S/C20H25N3O3/c24-20-13-26-19-12-22(10-14-2-1-3-17-16(14)4-7-21-17)11-18(19)23(20)15-5-8-25-9-6-15/h1-4,7,15,18-19,21H,5-6,8-13H2/t18-,19-/m0/s1.
What are the key properties of (4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 355.44 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110140035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).