7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide

C17H18FN3O2S — CID 125140074

IUPAC7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide
SMILESO=C(N[C@H]1CCO[C@]2(CCSC2)C1)c1cc2nccnc2cc1F
InChIInChI=1S/C17H18FN3O2S/c18-13-8-15-14(19-3-4-20-15)7-12(13)16(22)21-11-1-5-23-17(9-11)2-6-24-10-17/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,21,22)/t11-,17+/m0/s1
InChIKeyPFFPEGKXLYXBJP-APPDUMDISA-N
MW347.42 g/mol
LogP2.55
Rot. Bonds2

About 7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide

7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide (PubChem CID 125140074) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide
PubChem CID125140074
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide
SMILESO=C(N[C@H]1CCO[C@]2(CCSC2)C1)c1cc2nccnc2cc1F
InChIInChI=1S/C17H18FN3O2S/c18-13-8-15-14(19-3-4-20-15)7-12(13)16(22)21-11-1-5-23-17(9-11)2-6-24-10-17/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,21,22)/t11-,17+/m0/s1
InChIKeyPFFPEGKXLYXBJP-APPDUMDISA-N
XLogP2.55
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide?
The IUPAC name of 7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide (CID 125140074) is 7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide.
What is the SMILES notation for 7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide?
The canonical SMILES for 7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide is O=C(N[C@H]1CCO[C@]2(CCSC2)C1)c1cc2nccnc2cc1F.
What is the InChIKey of 7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide?
The InChIKey is PFFPEGKXLYXBJP-APPDUMDISA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-13-8-15-14(19-3-4-20-15)7-12(13)16(22)21-11-1-5-23-17(9-11)2-6-24-10-17/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,21,22)/t11-,17+/m0/s1.
What are the key properties of 7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide?
7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide is sourced from PubChem (CID 125140074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).