prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C19H22N2O5 — CID 148835832

About prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 148835832) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 148835832
• Molecular Formula: C19H22N2O5
• Molecular Weight: 358.39 g/mol
• Exact Mass: 358.15
• IUPAC Name: prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1C
• InChI: InChI=1S/C19H22N2O5/c1-5-6-26-19(24)21-12(3)14-7-11(2)10-20(14)18(23)13-8-17(25-4)16(22)9-15(13)21/h5,8-10,12,14,22H,1,6-7H2,2-4H3/t12-,14-/m0/s1
• InChIKey: OUOKLBIABWLDQK-JSGCOSHPSA-N
• XLogP: 3.05
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.39
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 148835832) is prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1C.

What is the InChIKey of prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is OUOKLBIABWLDQK-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-5-6-26-19(24)21-12(3)14-7-11(2)10-20(14)18(23)13-8-17(25-4)16(22)9-15(13)21/h5,8-10,12,14,22H,1,6-7H2,2-4H3/t12-,14-/m0/s1.

What are the key properties of prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 148835832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).