benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate

C24H18BrClFN5O2 — CID 175474086

IUPACbenzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
SMILESN#CCC1CN(c2c(C#N)cnc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H18BrClFN5O2/c25-20-19(26)10-18-22(21(20)27)30-12-16(11-29)23(18)31-8-9-32(17(13-31)6-7-28)24(33)34-14-15-4-2-1-3-5-15/h1-5,10,12,17H,6,8-9,13-14H2
InChIKeyZQXJZRTVKRNHKP-UHFFFAOYSA-N
MW542.80 g/mol
LogP5.40
Rot. Bonds4

About benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate

benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 175474086) has the molecular formula C24H18BrClFN5O2 and a molecular weight of 542.80 g/mol. Its IUPAC name is benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID175474086
Molecular FormulaC24H18BrClFN5O2
Molecular Weight542.80 g/mol
Exact Mass541.03
IUPAC Namebenzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
SMILESN#CCC1CN(c2c(C#N)cnc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H18BrClFN5O2/c25-20-19(26)10-18-22(21(20)27)30-12-16(11-29)23(18)31-8-9-32(17(13-31)6-7-28)24(33)34-14-15-4-2-1-3-5-15/h1-5,10,12,17H,6,8-9,13-14H2
InChIKeyZQXJZRTVKRNHKP-UHFFFAOYSA-N
XLogP5.40
TPSA93.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
2-chloro-4-[(3R)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579789
4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134326601
benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate
CID 175469167
benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 156507503
benzyl (2S)-4-[7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 155211266
benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane
CID 145405071
benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 163269502
7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 163269490
benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate
CID 175733481
benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 170939602
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-oxo-6,8-dihydro-5H-quinazolin-4-yl]piperazine-1-carboxylate
CID 163270371

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate (CID 175474086) is benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate is N#CCC1CN(c2c(C#N)cnc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is ZQXJZRTVKRNHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClFN5O2/c25-20-19(26)10-18-22(21(20)27)30-12-16(11-29)23(18)31-8-9-32(17(13-31)6-7-28)24(33)34-14-15-4-2-1-3-5-15/h1-5,10,12,17H,6,8-9,13-14H2.
What are the key properties of benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 542.80 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175474086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).