(5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C15H15FN2O2 — CID 97181355

IUPAC(5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCn1c(C(=O)N2CC[C@H]3O[C@H]3C2)cc2cc(F)ccc21
InChIInChI=1S/C15H15FN2O2/c1-17-11-3-2-10(16)6-9(11)7-12(17)15(19)18-5-4-13-14(8-18)20-13/h2-3,6-7,13-14H,4-5,8H2,1H3/t13-,14+/m1/s1
InChIKeyOOKDZFQLODGDJD-KGLIPLIRSA-N
MW274.29 g/mol
LogP1.93
Rot. Bonds1

About (5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone

(5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 97181355) has the molecular formula C15H15FN2O2 and a molecular weight of 274.29 g/mol. Its IUPAC name is (5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID97181355
Molecular FormulaC15H15FN2O2
Molecular Weight274.29 g/mol
Exact Mass274.11
IUPAC Name(5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCn1c(C(=O)N2CC[C@H]3O[C@H]3C2)cc2cc(F)ccc21
InChIInChI=1S/C15H15FN2O2/c1-17-11-3-2-10(16)6-9(11)7-12(17)15(19)18-5-4-13-14(8-18)20-13/h2-3,6-7,13-14H,4-5,8H2,1H3/t13-,14+/m1/s1
InChIKeyOOKDZFQLODGDJD-KGLIPLIRSA-N
XLogP1.93
TPSA37.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of (5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 97181355) is (5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for (5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for (5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone is Cn1c(C(=O)N2CC[C@H]3O[C@H]3C2)cc2cc(F)ccc21.
What is the InChIKey of (5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is OOKDZFQLODGDJD-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-17-11-3-2-10(16)6-9(11)7-12(17)15(19)18-5-4-13-14(8-18)20-13/h2-3,6-7,13-14H,4-5,8H2,1H3/t13-,14+/m1/s1.
What are the key properties of (5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
(5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 274.29 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 97181355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).