4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C25H28FN3O2 — CID 72720690

IUPAC4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCN(Cc3ccc(-c4ccc5cc[nH]c5c4)cc3F)CC2)OCC1=O
InChIInChI=1S/C25H28FN3O2/c1-2-29-17-25(31-16-24(29)30)8-11-28(12-9-25)15-21-6-5-19(13-22(21)26)20-4-3-18-7-10-27-23(18)14-20/h3-7,10,13-14,27H,2,8-9,11-12,15-17H2,1H3
InChIKeyCAVUCEAFMWMTAW-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.19
Rot. Bonds4

About 4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72720690) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID72720690
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCN(Cc3ccc(-c4ccc5cc[nH]c5c4)cc3F)CC2)OCC1=O
InChIInChI=1S/C25H28FN3O2/c1-2-29-17-25(31-16-24(29)30)8-11-28(12-9-25)15-21-6-5-19(13-22(21)26)20-4-3-18-7-10-27-23(18)14-20/h3-7,10,13-14,27H,2,8-9,11-12,15-17H2,1H3
InChIKeyCAVUCEAFMWMTAW-UHFFFAOYSA-N
XLogP4.19
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 72720690) is 4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CCN1CC2(CCN(Cc3ccc(-c4ccc5cc[nH]c5c4)cc3F)CC2)OCC1=O.
What is the InChIKey of 4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is CAVUCEAFMWMTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-2-29-17-25(31-16-24(29)30)8-11-28(12-9-25)15-21-6-5-19(13-22(21)26)20-4-3-18-7-10-27-23(18)14-20/h3-7,10,13-14,27H,2,8-9,11-12,15-17H2,1H3.
What are the key properties of 4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 421.52 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-9-[[2-fluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72720690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).