tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate

C21H25ClF2N4O3 — CID 118085602

IUPACtert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate
SMILESC/C1=C(C(N)=O)\C(c2ccc(F)c(Cl)c2)=N/N2C(CF)C2CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H25ClF2N4O3/c1-11-9-27(20(30)31-21(2,3)4)10-16-15(8-23)28(16)26-18(17(11)19(25)29)12-5-6-14(24)13(22)7-12/h5-7,15-16H,8-10H2,1-4H3,(H2,25,29)/b17-11-,26-18-
InChIKeyGAXRUTSTGZKVMN-HRMDVKPESA-N
MW454.91 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate

tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate (PubChem CID 118085602) has the molecular formula C21H25ClF2N4O3 and a molecular weight of 454.91 g/mol. Its IUPAC name is tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate
PubChem CID118085602
Molecular FormulaC21H25ClF2N4O3
Molecular Weight454.91 g/mol
Exact Mass454.16
IUPAC Nametert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate
SMILESC/C1=C(C(N)=O)\C(c2ccc(F)c(Cl)c2)=N/N2C(CF)C2CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H25ClF2N4O3/c1-11-9-27(20(30)31-21(2,3)4)10-16-15(8-23)28(16)26-18(17(11)19(25)29)12-5-6-14(24)13(22)7-12/h5-7,15-16H,8-10H2,1-4H3,(H2,25,29)/b17-11-,26-18-
InChIKeyGAXRUTSTGZKVMN-HRMDVKPESA-N
XLogP3.26
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118069376
tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 170903499
tert-butyl 3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 66715325
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[(cyclopropylamino)-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 138749188
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 163545586
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate
CID 118069373
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate
CID 123441722
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 123657294
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate
CID 70916211
tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118071212

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate?
The IUPAC name of tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate (CID 118085602) is tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate.
What is the SMILES notation for tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate?
The canonical SMILES for tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate is C/C1=C(C(N)=O)\C(c2ccc(F)c(Cl)c2)=N/N2C(CF)C2CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate?
The InChIKey is GAXRUTSTGZKVMN-HRMDVKPESA-N. The full InChI is InChI=1S/C21H25ClF2N4O3/c1-11-9-27(20(30)31-21(2,3)4)10-16-15(8-23)28(16)26-18(17(11)19(25)29)12-5-6-14(24)13(22)7-12/h5-7,15-16H,8-10H2,1-4H3,(H2,25,29)/b17-11-,26-18-.
What are the key properties of tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate?
tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate has a molecular weight of 454.91 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate is sourced from PubChem (CID 118085602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).