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

C26H25ClN4O3 — CID 4312158

IUPACmethyl 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
SMILESCOC(=O)C1C(=O)C2=C(CC1C)Nc1ccccc1NC2c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C26H25ClN4O3/c1-14-13-19-22(24(32)20(14)26(33)34-3)23(29-18-12-8-7-11-17(18)28-19)21-15(2)30-31(25(21)27)16-9-5-4-6-10-16/h4-12,14,20,23,28-29H,13H2,1-3H3
InChIKeyMIOHDORLIAOWSR-UHFFFAOYSA-N
MW476.96 g/mol
LogP5.07
Rot. Bonds3

About 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

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 (PubChem CID 4312158) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID4312158
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Namemethyl 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
SMILESCOC(=O)C1C(=O)C2=C(CC1C)Nc1ccccc1NC2c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C26H25ClN4O3/c1-14-13-19-22(24(32)20(14)26(33)34-3)23(29-18-12-8-7-11-17(18)28-19)21-15(2)30-31(25(21)27)16-9-5-4-6-10-16/h4-12,14,20,23,28-29H,13H2,1-3H3
InChIKeyMIOHDORLIAOWSR-UHFFFAOYSA-N
XLogP5.07
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C(=O)C2=C(CC1C)Nc1ccccc1NC2c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of 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?
The InChIKey is MIOHDORLIAOWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-14-13-19-22(24(32)20(14)26(33)34-3)23(29-18-12-8-7-11-17(18)28-19)21-15(2)30-31(25(21)27)16-9-5-4-6-10-16/h4-12,14,20,23,28-29H,13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 476.96 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4312158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).