[9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone

C26H35FN2O3S — CID 70665470

IUPAC[9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)c2)CCO3)c1F
InChIInChI=1S/C26H35FN2O3S/c1-19(2)23-15-22(17-33-23)25(30)29-12-14-32-26(18-29)8-10-28(11-9-26)16-21-6-4-5-20(24(21)27)7-13-31-3/h4-6,15,17,19H,7-14,16,18H2,1-3H3
InChIKeySONLANODQCFTPM-UHFFFAOYSA-N
MW474.64 g/mol
LogP4.71
Rot. Bonds7

About [9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone

[9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone (PubChem CID 70665470) has the molecular formula C26H35FN2O3S and a molecular weight of 474.64 g/mol. Its IUPAC name is [9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone
PubChem CID70665470
Molecular FormulaC26H35FN2O3S
Molecular Weight474.64 g/mol
Exact Mass474.24
IUPAC Name[9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)c2)CCO3)c1F
InChIInChI=1S/C26H35FN2O3S/c1-19(2)23-15-22(17-33-23)25(30)29-12-14-32-26(18-29)8-10-28(11-9-26)16-21-6-4-5-20(24(21)27)7-13-31-3/h4-6,15,17,19H,7-14,16,18H2,1-3H3
InChIKeySONLANODQCFTPM-UHFFFAOYSA-N
XLogP4.71
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The IUPAC name of [9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone (CID 70665470) is [9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone.
What is the SMILES notation for [9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The canonical SMILES for [9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone is COCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)c2)CCO3)c1F.
What is the InChIKey of [9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The InChIKey is SONLANODQCFTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O3S/c1-19(2)23-15-22(17-33-23)25(30)29-12-14-32-26(18-29)8-10-28(11-9-26)16-21-6-4-5-20(24(21)27)7-13-31-3/h4-6,15,17,19H,7-14,16,18H2,1-3H3.
What are the key properties of [9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
[9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone has a molecular weight of 474.64 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone is sourced from PubChem (CID 70665470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).