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

C23H21N3O7 — CID 6554702

IUPACmethyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-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]2c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C23H21N3O7/c1-11-7-15-20(22(27)19(11)23(28)31-2)21(25-14-6-4-3-5-13(14)24-15)12-8-17-18(33-10-32-17)9-16(12)26(29)30/h3-6,8-9,11,19,21,24-25H,7,10H2,1-2H3/t11-,19+,21-/m1/s1
InChIKeyIXVAVZCUSOQYEZ-KQWDOYEDSA-N
MW451.44 g/mol
LogP3.55
Rot. Bonds3

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

methyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (PubChem CID 6554702) has the molecular formula C23H21N3O7 and a molecular weight of 451.44 g/mol. Its IUPAC name is methyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
PubChem CID6554702
Molecular FormulaC23H21N3O7
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Namemethyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-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]2c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C23H21N3O7/c1-11-7-15-20(22(27)19(11)23(28)31-2)21(25-14-6-4-3-5-13(14)24-15)12-8-17-18(33-10-32-17)9-16(12)26(29)30/h3-6,8-9,11,19,21,24-25H,7,10H2,1-2H3/t11-,19+,21-/m1/s1
InChIKeyIXVAVZCUSOQYEZ-KQWDOYEDSA-N
XLogP3.55
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (6S,8R,9S)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 41106620
methyl (6R,8R,9S)-9-methyl-6-(2-nitrophenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11881686
methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11879921
methyl (6R,8R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 26516907
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-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2896907
(6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1019611
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
(6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264398
(6R,9R)-9-(4-methylphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264862

Frequently Asked Questions

What is the IUPAC name of methyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The IUPAC name of methyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (CID 6554702) is methyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-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)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The canonical SMILES for methyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-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]2c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of methyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The InChIKey is IXVAVZCUSOQYEZ-KQWDOYEDSA-N. The full InChI is InChI=1S/C23H21N3O7/c1-11-7-15-20(22(27)19(11)23(28)31-2)21(25-14-6-4-3-5-13(14)24-15)12-8-17-18(33-10-32-17)9-16(12)26(29)30/h3-6,8-9,11,19,21,24-25H,7,10H2,1-2H3/t11-,19+,21-/m1/s1.
What are the key properties of methyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
methyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate has a molecular weight of 451.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is sourced from PubChem (CID 6554702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).