14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile

C33H38F2N4O2+2 — CID 90951750

IUPAC14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile
SMILESCCCC(C)Cc1cc[n+]2c(c1)-c1c(cc(F)c(C#N)c1F)C(CC)(CCC)C1=C2C[n+]2cc(C)n(C)c2C(=O)O1
InChIInChI=1S/C33H38F2N4O2/c1-7-10-20(4)14-22-11-13-39-26(15-22)28-24(16-25(34)23(17-36)29(28)35)33(9-3,12-8-2)30-27(39)19-38-18-21(5)37(6)31(38)32(40)41-30/h11,13,15-16,18,20H,7-10,12,14,19H2,1-6H3/q+2
InChIKeyHLXSVUDFECDYDJ-UHFFFAOYSA-N
MW560.69 g/mol
LogP6.20
Rot. Bonds7

About 14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile

14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile (PubChem CID 90951750) has the molecular formula C33H38F2N4O2+2 and a molecular weight of 560.69 g/mol. Its IUPAC name is 14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile.

Molecular Properties

Compound Name14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile
PubChem CID90951750
Molecular FormulaC33H38F2N4O2+2
Molecular Weight560.69 g/mol
Exact Mass560.30
IUPAC Name14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile
SMILESCCCC(C)Cc1cc[n+]2c(c1)-c1c(cc(F)c(C#N)c1F)C(CC)(CCC)C1=C2C[n+]2cc(C)n(C)c2C(=O)O1
InChIInChI=1S/C33H38F2N4O2/c1-7-10-20(4)14-22-11-13-39-26(15-22)28-24(16-25(34)23(17-36)29(28)35)33(9-3,12-8-2)30-27(39)19-38-18-21(5)37(6)31(38)32(40)41-30/h11,13,15-16,18,20H,7-10,12,14,19H2,1-6H3/q+2
InChIKeyHLXSVUDFECDYDJ-UHFFFAOYSA-N
XLogP6.20
TPSA62.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile with MolForge

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Related Compounds

7-(1,2-dimethyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-6-yl)-6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
CID 90885773
3-(1,2-Dimethyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-6-yl)-4-ethyl-7,9-difluoro-2-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene-8-carbonitrile
CID 90983417
6-Ethyl-9,11-difluoro-6-methyl-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)-2-pent-4-enylbenzo[a]quinolizin-5-ium-10-carbonitrile
CID 91040477
6-ethyl-10,12-difluoro-6-methyl-8-(8-oxo-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-6-yl)-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-11-carbonitrile
CID 91046416
3-(1,2-Dimethyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-6-yl)-4-ethyl-7,9-difluoro-2-methyl-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile
CID 91290521
2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate
CID 91391268
1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one
CID 91807468
tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate
CID 154965161
6,6-Diethyl-9,11-difluoro-2-heptyl-7-(7-oxoimidazo[1,2-c][1,3]oxazol-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile
CID 136628017

Frequently Asked Questions

What is the IUPAC name of 14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile?
The IUPAC name of 14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile (CID 90951750) is 14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile.
What is the SMILES notation for 14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile?
The canonical SMILES for 14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile is CCCC(C)Cc1cc[n+]2c(c1)-c1c(cc(F)c(C#N)c1F)C(CC)(CCC)C1=C2C[n+]2cc(C)n(C)c2C(=O)O1.
What is the InChIKey of 14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile?
The InChIKey is HLXSVUDFECDYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O2/c1-7-10-20(4)14-22-11-13-39-26(15-22)28-24(16-25(34)23(17-36)29(28)35)33(9-3,12-8-2)30-27(39)19-38-18-21(5)37(6)31(38)32(40)41-30/h11,13,15-16,18,20H,7-10,12,14,19H2,1-6H3/q+2.
What are the key properties of 14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile?
14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile has a molecular weight of 560.69 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile is sourced from PubChem (CID 90951750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).