(6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C26H31FN2O5Si — CID 58658817

IUPAC(6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OC)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(F)cc3)=CN1C2=O
InChIInChI=1S/C26H31FN2O5Si/c1-32-23-13-20-21(14-24(23)33-2)29(16-34-10-11-35(3,4)5)26(31)22-12-18(15-28(22)25(20)30)17-6-8-19(27)9-7-17/h6-9,13-15,22H,10-12,16H2,1-5H3/t22-/m0/s1
InChIKeyNOJZGKZDSMLIDA-QFIPXVFZSA-N
MW498.63 g/mol
LogP4.76
Rot. Bonds8

About (6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 58658817) has the molecular formula C26H31FN2O5Si and a molecular weight of 498.63 g/mol. Its IUPAC name is (6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID58658817
Molecular FormulaC26H31FN2O5Si
Molecular Weight498.63 g/mol
Exact Mass498.20
IUPAC Name(6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OC)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(F)cc3)=CN1C2=O
InChIInChI=1S/C26H31FN2O5Si/c1-32-23-13-20-21(14-24(23)33-2)29(16-34-10-11-35(3,4)5)26(31)22-12-18(15-28(22)25(20)30)17-6-8-19(27)9-7-17/h6-9,13-15,22H,10-12,16H2,1-5H3/t22-/m0/s1
InChIKeyNOJZGKZDSMLIDA-QFIPXVFZSA-N
XLogP4.76
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 58658817) is (6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1cc2c(cc1OC)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(F)cc3)=CN1C2=O.
What is the InChIKey of (6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is NOJZGKZDSMLIDA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31FN2O5Si/c1-32-23-13-20-21(14-24(23)33-2)29(16-34-10-11-35(3,4)5)26(31)22-12-18(15-28(22)25(20)30)17-6-8-19(27)9-7-17/h6-9,13-15,22H,10-12,16H2,1-5H3/t22-/m0/s1.
What are the key properties of (6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 498.63 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 58658817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).