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

C23H28N2O7 — CID 138633162

IUPACprop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2C=C(C)C[C@H]2C1OC1CCCCO1
InChIInChI=1S/C23H28N2O7/c1-4-8-31-23(28)25-16-12-18(26)19(29-3)11-15(16)21(27)24-13-14(2)10-17(24)22(25)32-20-7-5-6-9-30-20/h4,11-13,17,20,22,26H,1,5-10H2,2-3H3/t17-,20?,22?/m0/s1
InChIKeyAIGYLJDQJCLVDG-RYHLMMNBSA-N
MW444.48 g/mol
LogP3.53
Rot. Bonds5

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

prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 138633162) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID138633162
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Nameprop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2C=C(C)C[C@H]2C1OC1CCCCO1
InChIInChI=1S/C23H28N2O7/c1-4-8-31-23(28)25-16-12-18(26)19(29-3)11-15(16)21(27)24-13-14(2)10-17(24)22(25)32-20-7-5-6-9-30-20/h4,11-13,17,20,22,26H,1,5-10H2,2-3H3/t17-,20?,22?/m0/s1
InChIKeyAIGYLJDQJCLVDG-RYHLMMNBSA-N
XLogP3.53
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 138633162) is prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-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]2C1OC1CCCCO1.
What is the InChIKey of prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is AIGYLJDQJCLVDG-RYHLMMNBSA-N. The full InChI is InChI=1S/C23H28N2O7/c1-4-8-31-23(28)25-16-12-18(26)19(29-3)11-15(16)21(27)24-13-14(2)10-17(24)22(25)32-20-7-5-6-9-30-20/h4,11-13,17,20,22,26H,1,5-10H2,2-3H3/t17-,20?,22?/m0/s1.
What are the key properties of prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 138633162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).