(11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen

C27H34F2N4S — CID 142812408

IUPAC(11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen
SMILESCCc1cc2c(s1)NC1=C(/C=C(F)\C=C/CC1)N=C2N1CCN[C@@H](CCc2cccc(F)c2)C1.[H][H].[H][H]
InChIInChI=1S/C27H30F2N4S.2H2/c1-2-22-16-23-26(31-25-15-20(29)7-3-4-9-24(25)32-27(23)34-22)33-13-12-30-21(17-33)11-10-18-6-5-8-19(28)14-18;;/h3,5-8,14-16,21,30,32H,2,4,9-13,17H2,1H3;2*1H/b7-3-,20-15+;;/t21-;;/m0../s1
InChIKeyNRIIQMGDRRNRBT-MOWNRWMSSA-N
MW484.66 g/mol
LogP6.44
Rot. Bonds4

About (11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen

(11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen (PubChem CID 142812408) has the molecular formula C27H34F2N4S and a molecular weight of 484.66 g/mol. Its IUPAC name is (11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen.

Molecular Properties

Compound Name(11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen
PubChem CID142812408
Molecular FormulaC27H34F2N4S
Molecular Weight484.66 g/mol
Exact Mass484.25
IUPAC Name(11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen
SMILESCCc1cc2c(s1)NC1=C(/C=C(F)\C=C/CC1)N=C2N1CCN[C@@H](CCc2cccc(F)c2)C1.[H][H].[H][H]
InChIInChI=1S/C27H30F2N4S.2H2/c1-2-22-16-23-26(31-25-15-20(29)7-3-4-9-24(25)32-27(23)34-22)33-13-12-30-21(17-33)11-10-18-6-5-8-19(28)14-18;;/h3,5-8,14-16,21,30,32H,2,4,9-13,17H2,1H3;2*1H/b7-3-,20-15+;;/t21-;;/m0../s1
InChIKeyNRIIQMGDRRNRBT-MOWNRWMSSA-N
XLogP6.44
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen with MolForge

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Related Compounds

5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine
CID 143017976
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210072
5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen
CID 142812453
2-[4-(8-fluoro-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]ethanol
CID 69215018
4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine
CID 11441669
8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 21093540
2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932151
8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69211771
2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135704101
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride
CID 69211708
2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride
CID 173174456
2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932039

Frequently Asked Questions

What is the IUPAC name of (11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen?
The IUPAC name of (11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen (CID 142812408) is (11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen.
What is the SMILES notation for (11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen?
The canonical SMILES for (11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen is CCc1cc2c(s1)NC1=C(/C=C(F)\C=C/CC1)N=C2N1CCN[C@@H](CCc2cccc(F)c2)C1.[H][H].[H][H].
What is the InChIKey of (11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen?
The InChIKey is NRIIQMGDRRNRBT-MOWNRWMSSA-N. The full InChI is InChI=1S/C27H30F2N4S.2H2/c1-2-22-16-23-26(31-25-15-20(29)7-3-4-9-24(25)32-27(23)34-22)33-13-12-30-21(17-33)11-10-18-6-5-8-19(28)14-18;;/h3,5-8,14-16,21,30,32H,2,4,9-13,17H2,1H3;2*1H/b7-3-,20-15+;;/t21-;;/m0../s1.
What are the key properties of (11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen?
(11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen has a molecular weight of 484.66 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen is sourced from PubChem (CID 142812408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).