(4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

C16H19N3O2 — CID 56774958

IUPAC(4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1cc(CN2C[C@@H]3OCC(=O)N[C@@H]3C2)c2ccccc21
InChIInChI=1S/C16H19N3O2/c1-18-6-11(12-4-2-3-5-14(12)18)7-19-8-13-15(9-19)21-10-16(20)17-13/h2-6,13,15H,7-10H2,1H3,(H,17,20)/t13-,15+/m1/s1
InChIKeyYOBPDFDNWURSCF-HIFRSBDPSA-N
MW285.35 g/mol
LogP0.88
Rot. Bonds2

About (4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56774958) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56774958
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1cc(CN2C[C@@H]3OCC(=O)N[C@@H]3C2)c2ccccc21
InChIInChI=1S/C16H19N3O2/c1-18-6-11(12-4-2-3-5-14(12)18)7-19-8-13-15(9-19)21-10-16(20)17-13/h2-6,13,15H,7-10H2,1H3,(H,17,20)/t13-,15+/m1/s1
InChIKeyYOBPDFDNWURSCF-HIFRSBDPSA-N
XLogP0.88
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

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1-methyl-3-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]indole
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1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-amine
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N-methyl-1-[1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]methanamine
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1-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]ethanamine
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(3S,4aS,8aR)-N-methyl-6-[(1-methylindol-3-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 124815692
(1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
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3-(methoxymethyl)-1-methylindole
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N-[[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]methyl]ethanamine
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(4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135641
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone
CID 129370161

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 56774958) is (4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is Cn1cc(CN2C[C@@H]3OCC(=O)N[C@@H]3C2)c2ccccc21.
What is the InChIKey of (4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is YOBPDFDNWURSCF-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18-6-11(12-4-2-3-5-14(12)18)7-19-8-13-15(9-19)21-10-16(20)17-13/h2-6,13,15H,7-10H2,1H3,(H,17,20)/t13-,15+/m1/s1.
What are the key properties of (4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 285.35 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56774958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).