ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C36H34Cl2FN3O6 — CID 87484445

IUPACethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1.CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIInChI=1S/C21H20Cl2O3.C15H14FN3O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15;1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h3-12,17,19H,13H2,1-2H3;4-6,8H,3,7H2,1-2H3
InChIKeyYAAIDAIIYRLPGC-UHFFFAOYSA-N
MW694.59 g/mol
LogP7.89
Rot. Bonds8

About ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 87484445) has the molecular formula C36H34Cl2FN3O6 and a molecular weight of 694.59 g/mol. Its IUPAC name is ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID87484445
Molecular FormulaC36H34Cl2FN3O6
Molecular Weight694.59 g/mol
Exact Mass693.18
IUPAC Nameethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1.CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIInChI=1S/C21H20Cl2O3.C15H14FN3O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15;1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h3-12,17,19H,13H2,1-2H3;4-6,8H,3,7H2,1-2H3
InChIKeyYAAIDAIIYRLPGC-UHFFFAOYSA-N
XLogP7.89
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.59
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 175431731
3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride;(3-phenoxyphenyl)methanol;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 157120524
ethyl 8-amino-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 11771025
ethyl 8-bromo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10737466
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate
CID 87515648
2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid
CID 139896329
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
trans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88757633
ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 176810908
[3-(4-fluorophenoxy)phenyl]methyl 3-[2-(2-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 165340435

Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 87484445) is ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1.CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2.
What is the InChIKey of ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is YAAIDAIIYRLPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2O3.C15H14FN3O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15;1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h3-12,17,19H,13H2,1-2H3;4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 694.59 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 87484445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).