[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone

C17H19FN4O2S — CID 97372297

IUPAC[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C17H19FN4O2S/c18-14-9-19-16(20-10-14)22-6-7-24-17(12-22)2-4-21(5-3-17)15(23)13-1-8-25-11-13/h1,8-11H,2-7,12H2
InChIKeyHAQSROGAGCXSEM-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.19
Rot. Bonds2

About [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone

[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone (PubChem CID 97372297) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
PubChem CID97372297
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C17H19FN4O2S/c18-14-9-19-16(20-10-14)22-6-7-24-17(12-22)2-4-21(5-3-17)15(23)13-1-8-25-11-13/h1,8-11H,2-7,12H2
InChIKeyHAQSROGAGCXSEM-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone (CID 97372297) is [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2.
What is the InChIKey of [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone?
The InChIKey is HAQSROGAGCXSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c18-14-9-19-16(20-10-14)22-6-7-24-17(12-22)2-4-21(5-3-17)15(23)13-1-8-25-11-13/h1,8-11H,2-7,12H2.
What are the key properties of [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone?
[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone has a molecular weight of 362.43 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97372297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).