2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C24H25Cl3N2O7 — CID 23574474

IUPAC2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(c(OC)c1OCc1ccccc1)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]1CCCN1C2=O
InChIInChI=1S/C24H25Cl3N2O7/c1-33-17-11-15-18(20(34-2)19(17)35-12-14-7-4-3-5-8-14)29(23(32)36-13-24(25,26)27)22(31)16-9-6-10-28(16)21(15)30/h3-5,7-8,11,16,22,31H,6,9-10,12-13H2,1-2H3/t16-,22-/m0/s1
InChIKeyFONKAZVLQHYWOO-AOMKIAJQSA-N
MW559.83 g/mol
LogP4.53
Rot. Bonds6

About 2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 23574474) has the molecular formula C24H25Cl3N2O7 and a molecular weight of 559.83 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID23574474
Molecular FormulaC24H25Cl3N2O7
Molecular Weight559.83 g/mol
Exact Mass558.07
IUPAC Name2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(c(OC)c1OCc1ccccc1)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]1CCCN1C2=O
InChIInChI=1S/C24H25Cl3N2O7/c1-33-17-11-15-18(20(34-2)19(17)35-12-14-7-4-3-5-8-14)29(23(32)36-13-24(25,26)27)22(31)16-9-6-10-28(16)21(15)30/h3-5,7-8,11,16,22,31H,6,9-10,12-13H2,1-2H3/t16-,22-/m0/s1
InChIKeyFONKAZVLQHYWOO-AOMKIAJQSA-N
XLogP4.53
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.83
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 23574474) is 2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(c(OC)c1OCc1ccccc1)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]1CCCN1C2=O.
What is the InChIKey of 2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is FONKAZVLQHYWOO-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H25Cl3N2O7/c1-33-17-11-15-18(20(34-2)19(17)35-12-14-7-4-3-5-8-14)29(23(32)36-13-24(25,26)27)22(31)16-9-6-10-28(16)21(15)30/h3-5,7-8,11,16,22,31H,6,9-10,12-13H2,1-2H3/t16-,22-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 559.83 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 23574474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).