1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one

C21H25F2N4OS+ — CID 160888441

IUPAC1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one
SMILESCN(C)CCCC(=O)CCc1ccc2n1S(F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2
InChIInChI=1S/C21H24F2N4OS/c1-25(2)14-4-5-19(28)11-9-16-7-8-17-15-18-10-12-21(20-6-3-13-24-20)27(18)29(22,23)26(16)17/h3,6-8,10,12-13,15H,4-5,9,11,14H2,1-2H3/p+1
InChIKeyZRRRZIWCLNOGCF-UHFFFAOYSA-O
MW419.52 g/mol
LogP4.34
Rot. Bonds8

About 1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one

1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one (PubChem CID 160888441) has the molecular formula C21H25F2N4OS+ and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one.

Molecular Properties

Compound Name1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one
PubChem CID160888441
Molecular FormulaC21H25F2N4OS+
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one
SMILESCN(C)CCCC(=O)CCc1ccc2n1S(F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2
InChIInChI=1S/C21H24F2N4OS/c1-25(2)14-4-5-19(28)11-9-16-7-8-17-15-18-10-12-21(20-6-3-13-24-20)27(18)29(22,23)26(16)17/h3,6-8,10,12-13,15H,4-5,9,11,14H2,1-2H3/p+1
InChIKeyZRRRZIWCLNOGCF-UHFFFAOYSA-O
XLogP4.34
TPSA44.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one with MolForge

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Related Compounds

2,6-Bis(1H-pyrrol-2-ylmethylene)cyclohexan-1-one
CID 6445552
23-Ketoundecylprodiginine
CID 156583065
DND-99 dye
CID 15410449
5,5-Difluoro-3-(3-oxo-3-((2-oxoethyl)amino)propyl)-7-(1H-pyrrol-2-yl)-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
CID 73357716
4-(1H-Pyrrol-2-yl)-2-butanone
CID 11217288
3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanal
CID 173781372
1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one
CID 174533639
1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one
CID 176869595
1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-4-methylpentan-3-one
CID 177062386
6-(4-fluoro-1H-pyrrol-2-yl)hexan-2-one
CID 178970532
3,3-bis(1H-pyrrol-2-yl)cyclohexan-1-one
CID 168340600
2,6-Bis(1H-pyrrol-2-ylmethylene)cyclohexanone
CID 216436

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one?
The IUPAC name of 1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one (CID 160888441) is 1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one.
What is the SMILES notation for 1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one?
The canonical SMILES for 1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one is CN(C)CCCC(=O)CCc1ccc2n1S(F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2.
What is the InChIKey of 1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one?
The InChIKey is ZRRRZIWCLNOGCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24F2N4OS/c1-25(2)14-4-5-19(28)11-9-16-7-8-17-15-18-10-12-21(20-6-3-13-24-20)27(18)29(22,23)26(16)17/h3,6-8,10,12-13,15H,4-5,9,11,14H2,1-2H3/p+1.
What are the key properties of 1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one?
1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one has a molecular weight of 419.52 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2λ4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one is sourced from PubChem (CID 160888441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).