2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol

C18H20F2N4OS — CID 69214338

IUPAC2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol
SMILESCc1cc2c(s1)NC=c1c(F)c(F)cnc1=C2N1CCNC(CCO)C1
InChIInChI=1S/C18H20F2N4OS/c1-10-6-12-17(24-4-3-21-11(9-24)2-5-25)16-13(7-23-18(12)26-10)15(20)14(19)8-22-16/h6-8,11,21,23,25H,2-5,9H2,1H3
InChIKeyPCZQLWBLAOWYNG-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.71
Rot. Bonds3

About 2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol

2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol (PubChem CID 69214338) has the molecular formula C18H20F2N4OS and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol
PubChem CID69214338
Molecular FormulaC18H20F2N4OS
Molecular Weight378.45 g/mol
Exact Mass378.13
IUPAC Name2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol
SMILESCc1cc2c(s1)NC=c1c(F)c(F)cnc1=C2N1CCNC(CCO)C1
InChIInChI=1S/C18H20F2N4OS/c1-10-6-12-17(24-4-3-21-11(9-24)2-5-25)16-13(7-23-18(12)26-10)15(20)14(19)8-22-16/h6-8,11,21,23,25H,2-5,9H2,1H3
InChIKeyPCZQLWBLAOWYNG-UHFFFAOYSA-N
XLogP0.71
TPSA60.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol
CID 69214830
2-[4-(8-fluoro-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]ethanol
CID 69215018
(3R)-1-(3,5-difluoro-2-pyridinyl)-3-ethylpiperazine
CID 144656704
8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 10317297
2-[4-(5-amino-1,3,4-thiadiazol-2-yl)piperazin-2-yl]ethanol
CID 57317270
8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69211771
2-[(2S)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-2-yl]ethanol
CID 134183970
2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69214894
5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69489910
1-(3,4-difluorophenyl)-3-propylpiperazine
CID 64923821
1-(2,4-difluorophenyl)-3-propylpiperazine
CID 64925789
2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932151

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol (CID 69214338) is 2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol is Cc1cc2c(s1)NC=c1c(F)c(F)cnc1=C2N1CCNC(CCO)C1.
What is the InChIKey of 2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol?
The InChIKey is PCZQLWBLAOWYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4OS/c1-10-6-12-17(24-4-3-21-11(9-24)2-5-25)16-13(7-23-18(12)26-10)15(20)14(19)8-22-16/h6-8,11,21,23,25H,2-5,9H2,1H3.
What are the key properties of 2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol?
2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol has a molecular weight of 378.45 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol is sourced from PubChem (CID 69214338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).