1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone

C19H22F2N2O2 — CID 125143627

IUPAC1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone
SMILESCCOc1cccc2[nH]cc(CC(=O)N3CC[C@]4(C)[C@H](C3)C4(F)F)c12
InChIInChI=1S/C19H22F2N2O2/c1-3-25-14-6-4-5-13-17(14)12(10-22-13)9-16(24)23-8-7-18(2)15(11-23)19(18,20)21/h4-6,10,15,22H,3,7-9,11H2,1-2H3/t15-,18+/m0/s1
InChIKeyQHEOXKJLKHNQFG-MAUKXSAKSA-N
MW348.39 g/mol
LogP3.61
Rot. Bonds4

About 1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone

1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone (PubChem CID 125143627) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is 1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone
PubChem CID125143627
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone
SMILESCCOc1cccc2[nH]cc(CC(=O)N3CC[C@]4(C)[C@H](C3)C4(F)F)c12
InChIInChI=1S/C19H22F2N2O2/c1-3-25-14-6-4-5-13-17(14)12(10-22-13)9-16(24)23-8-7-18(2)15(11-23)19(18,20)21/h4-6,10,15,22H,3,7-9,11H2,1-2H3/t15-,18+/m0/s1
InChIKeyQHEOXKJLKHNQFG-MAUKXSAKSA-N
XLogP3.61
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone (CID 125143627) is 1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone is CCOc1cccc2[nH]cc(CC(=O)N3CC[C@]4(C)[C@H](C3)C4(F)F)c12.
What is the InChIKey of 1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone?
The InChIKey is QHEOXKJLKHNQFG-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c1-3-25-14-6-4-5-13-17(14)12(10-22-13)9-16(24)23-8-7-18(2)15(11-23)19(18,20)21/h4-6,10,15,22H,3,7-9,11H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of 1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone?
1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone has a molecular weight of 348.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone is sourced from PubChem (CID 125143627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).