(8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C16H16FN3O3 — CID 126453991

IUPAC(8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCc1c(C(=O)N2CCN3C(=O)OC[C@@H]3C2)[nH]c2ccc(F)cc12
InChIInChI=1S/C16H16FN3O3/c1-9-12-6-10(17)2-3-13(12)18-14(9)15(21)19-4-5-20-11(7-19)8-23-16(20)22/h2-3,6,11,18H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyIMIHKYJNFIJAIB-NSHDSACASA-N
MW317.32 g/mol
LogP1.89
Rot. Bonds1

About (8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 126453991) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is (8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID126453991
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name(8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCc1c(C(=O)N2CCN3C(=O)OC[C@@H]3C2)[nH]c2ccc(F)cc12
InChIInChI=1S/C16H16FN3O3/c1-9-12-6-10(17)2-3-13(12)18-14(9)15(21)19-4-5-20-11(7-19)8-23-16(20)22/h2-3,6,11,18H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyIMIHKYJNFIJAIB-NSHDSACASA-N
XLogP1.89
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 126453991) is (8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is Cc1c(C(=O)N2CCN3C(=O)OC[C@@H]3C2)[nH]c2ccc(F)cc12.
What is the InChIKey of (8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is IMIHKYJNFIJAIB-NSHDSACASA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-9-12-6-10(17)2-3-13(12)18-14(9)15(21)19-4-5-20-11(7-19)8-23-16(20)22/h2-3,6,11,18H,4-5,7-8H2,1H3/t11-/m0/s1.
What are the key properties of (8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 317.32 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 126453991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).