methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

C22H20F2N2O3 — CID 2940185

IUPACmethyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)Nc1ccccc1NC2c1cc(F)ccc1F
InChIInChI=1S/C22H20F2N2O3/c1-11-9-17-19(21(27)18(11)22(28)29-2)20(13-10-12(23)7-8-14(13)24)26-16-6-4-3-5-15(16)25-17/h3-8,10-11,18,20,25-26H,9H2,1-2H3
InChIKeyMEQRVCMWCLVXAP-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.20
Rot. Bonds2

About methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (PubChem CID 2940185) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
PubChem CID2940185
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Namemethyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)Nc1ccccc1NC2c1cc(F)ccc1F
InChIInChI=1S/C22H20F2N2O3/c1-11-9-17-19(21(27)18(11)22(28)29-2)20(13-10-12(23)7-8-14(13)24)26-16-6-4-3-5-15(16)25-17/h3-8,10-11,18,20,25-26H,9H2,1-2H3
InChIKeyMEQRVCMWCLVXAP-UHFFFAOYSA-N
XLogP4.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The IUPAC name of methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (CID 2940185) is methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.
What is the SMILES notation for methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The canonical SMILES for methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is COC(=O)C1C(=O)C2=C(CC1C)Nc1ccccc1NC2c1cc(F)ccc1F.
What is the InChIKey of methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The InChIKey is MEQRVCMWCLVXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c1-11-9-17-19(21(27)18(11)22(28)29-2)20(13-10-12(23)7-8-14(13)24)26-16-6-4-3-5-15(16)25-17/h3-8,10-11,18,20,25-26H,9H2,1-2H3.
What are the key properties of methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate has a molecular weight of 398.41 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is sourced from PubChem (CID 2940185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).