methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

C25H21ClN2O5 — CID 42564451

IUPACmethyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-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]2c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C25H21ClN2O5/c1-12-9-18-21(24(30)20(12)25(31)32-2)22(28-17-6-4-3-5-16(17)27-18)15-11-33-19-8-7-13(26)10-14(19)23(15)29/h3-8,10-12,20,22,27-28H,9H2,1-2H3/t12-,20+,22+/m1/s1
InChIKeyNCEFKNDXPJLFPE-UOCGYEETSA-N
MW464.91 g/mol
LogP4.68
Rot. Bonds2

About methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (PubChem CID 42564451) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
PubChem CID42564451
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Namemethyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-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]2c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C25H21ClN2O5/c1-12-9-18-21(24(30)20(12)25(31)32-2)22(28-17-6-4-3-5-16(17)27-18)15-11-33-19-8-7-13(26)10-14(19)23(15)29/h3-8,10-12,20,22,27-28H,9H2,1-2H3/t12-,20+,22+/m1/s1
InChIKeyNCEFKNDXPJLFPE-UOCGYEETSA-N
XLogP4.68
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706558
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 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,9S)-9-methyl-6-naphthalen-1-yl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11878232
(6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038956
(6R,9S)-6-(6-chloro-4-oxochromen-3-yl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41221740
methyl (6R,8S,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 98326587
methyl (6S,8R,9S)-6-(2-bromo-4,5-dimethoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 41299767
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The IUPAC name of methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (CID 42564451) is methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.
What is the SMILES notation for methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The canonical SMILES for methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-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]2c1coc2ccc(Cl)cc2c1=O.
What is the InChIKey of methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The InChIKey is NCEFKNDXPJLFPE-UOCGYEETSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-12-9-18-21(24(30)20(12)25(31)32-2)22(28-17-6-4-3-5-16(17)27-18)15-11-33-19-8-7-13(26)10-14(19)23(15)29/h3-8,10-12,20,22,27-28H,9H2,1-2H3/t12-,20+,22+/m1/s1.
What are the key properties of methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate has a molecular weight of 464.91 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is sourced from PubChem (CID 42564451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).