8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile

C26H29FN2O2S — CID 139542127

IUPAC8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(c2ccc(CN3CCCC(c4ccccc4)S3)c(F)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C26H29FN2O2S/c27-23-17-22(25(19-28)10-12-26(13-11-25)30-15-16-31-26)9-8-21(23)18-29-14-4-7-24(32-29)20-5-2-1-3-6-20/h1-3,5-6,8-9,17,24H,4,7,10-16,18H2
InChIKeyCMSMQNANFXYXHI-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.89
Rot. Bonds4

About 8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile

8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 139542127) has the molecular formula C26H29FN2O2S and a molecular weight of 452.60 g/mol. Its IUPAC name is 8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID139542127
Molecular FormulaC26H29FN2O2S
Molecular Weight452.60 g/mol
Exact Mass452.19
IUPAC Name8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(c2ccc(CN3CCCC(c4ccccc4)S3)c(F)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C26H29FN2O2S/c27-23-17-22(25(19-28)10-12-26(13-11-25)30-15-16-31-26)9-8-21(23)18-29-14-4-7-24(32-29)20-5-2-1-3-6-20/h1-3,5-6,8-9,17,24H,4,7,10-16,18H2
InChIKeyCMSMQNANFXYXHI-UHFFFAOYSA-N
XLogP5.89
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 118225296
8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 118225297
8-[3-Fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 123944994
2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile
CID 129115022
8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 129136800
3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile
CID 139542155
2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile
CID 139542259
2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
CID 139542286
3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile
CID 139542314
1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
CID 139542400
8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 139542401
8-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 139542404

Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 139542127) is 8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is N#CC1(c2ccc(CN3CCCC(c4ccccc4)S3)c(F)c2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is CMSMQNANFXYXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2S/c27-23-17-22(25(19-28)10-12-26(13-11-25)30-15-16-31-26)9-8-21(23)18-29-14-4-7-24(32-29)20-5-2-1-3-6-20/h1-3,5-6,8-9,17,24H,4,7,10-16,18H2.
What are the key properties of 8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 452.60 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 139542127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).