8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane

C19H26FN3O3S — CID 169144074

IUPAC8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
SMILESCOc1cc(SN2CCC3(CC2)CC(N2CC4(COC4)C2)CO3)c(F)cn1
InChIInChI=1S/C19H26FN3O3S/c1-24-17-6-16(15(20)8-21-17)27-23-4-2-19(3-5-23)7-14(9-26-19)22-10-18(11-22)12-25-13-18/h6,8,14H,2-5,7,9-13H2,1H3
InChIKeyTVHYHFHFRCVZAR-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.19
Rot. Bonds4

About 8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane

8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 169144074) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is 8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
PubChem CID169144074
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC Name8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
SMILESCOc1cc(SN2CCC3(CC2)CC(N2CC4(COC4)C2)CO3)c(F)cn1
InChIInChI=1S/C19H26FN3O3S/c1-24-17-6-16(15(20)8-21-17)27-23-4-2-19(3-5-23)7-14(9-26-19)22-10-18(11-22)12-25-13-18/h6,8,14H,2-5,7,9-13H2,1H3
InChIKeyTVHYHFHFRCVZAR-UHFFFAOYSA-N
XLogP2.19
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane (CID 169144074) is 8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane is COc1cc(SN2CCC3(CC2)CC(N2CC4(COC4)C2)CO3)c(F)cn1.
What is the InChIKey of 8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is TVHYHFHFRCVZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-24-17-6-16(15(20)8-21-17)27-23-4-2-19(3-5-23)7-14(9-26-19)22-10-18(11-22)12-25-13-18/h6,8,14H,2-5,7,9-13H2,1H3.
What are the key properties of 8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane?
8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 395.50 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-fluoro-2-methoxy-4-pyridinyl)sulfanyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 169144074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).