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

C22H20ClFN2O3 — CID 11881663

IUPACmethyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1c(F)cccc1Cl
InChIInChI=1S/C22H20ClFN2O3/c1-11-10-16-19(21(27)17(11)22(28)29-2)20(18-12(23)6-5-7-13(18)24)26-15-9-4-3-8-14(15)25-16/h3-9,11,17,20,25-26H,10H2,1-2H3/t11-,17+,20+/m0/s1
InChIKeyBQIHILLSARWNLG-VNNHTSALSA-N
MW414.86 g/mol
LogP4.71
Rot. Bonds2

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

methyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (PubChem CID 11881663) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is methyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
PubChem CID11881663
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Namemethyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1c(F)cccc1Cl
InChIInChI=1S/C22H20ClFN2O3/c1-11-10-16-19(21(27)17(11)22(28)29-2)20(18-12(23)6-5-7-13(18)24)26-15-9-4-3-8-14(15)25-16/h3-9,11,17,20,25-26H,10H2,1-2H3/t11-,17+,20+/m0/s1
InChIKeyBQIHILLSARWNLG-VNNHTSALSA-N
XLogP4.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate with MolForge

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Related Compounds

methyl (6R,8S,9S)-6-(2,3-dichlorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1094461
methyl (6S,8R,9S)-6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11891148
methyl (6R,8S,9R)-6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 6974010
methyl (6S,8S,9S)-6-(3-chloro-4-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1253530
methyl 6-(3-chloro-4-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 2975687
3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667413
3-O-ethyl 6-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158449
methyl (6S,8R,9S)-9-methyl-6-naphthalen-1-yl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11878232
methyl 9-methyl-6-naphthalen-1-yl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 3158371
methyl (6S,8R,9R)-9-methyl-7-oxo-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1205185
methyl (6R,8S,9S)-6-(3-bromophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1094471
methyl 6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 4312158

Frequently Asked Questions

What is the IUPAC name of methyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The IUPAC name of methyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (CID 11881663) is methyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.
What is the SMILES notation for methyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The canonical SMILES for methyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1c(F)cccc1Cl.
What is the InChIKey of methyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The InChIKey is BQIHILLSARWNLG-VNNHTSALSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c1-11-10-16-19(21(27)17(11)22(28)29-2)20(18-12(23)6-5-7-13(18)24)26-15-9-4-3-8-14(15)25-16/h3-9,11,17,20,25-26H,10H2,1-2H3/t11-,17+,20+/m0/s1.
What are the key properties of methyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
methyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate has a molecular weight of 414.86 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is sourced from PubChem (CID 11881663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).