(6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C20H30N2O5Si — CID 58658829

IUPAC(6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OC)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N2
InChIInChI=1S/C20H30N2O5Si/c1-20(2,3)28(6,7)27-12-8-15-18(23)21-14-10-17(26-5)16(25-4)9-13(14)19(24)22(15)11-12/h9-10,12,15H,8,11H2,1-7H3,(H,21,23)/t12-,15+/m1/s1
InChIKeyBWJUSXPHKDHIQD-DOMZBBRYSA-N
MW406.56 g/mol
LogP3.26
Rot. Bonds4

About (6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 58658829) has the molecular formula C20H30N2O5Si and a molecular weight of 406.56 g/mol. Its IUPAC name is (6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID58658829
Molecular FormulaC20H30N2O5Si
Molecular Weight406.56 g/mol
Exact Mass406.19
IUPAC Name(6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OC)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N2
InChIInChI=1S/C20H30N2O5Si/c1-20(2,3)28(6,7)27-12-8-15-18(23)21-14-10-17(26-5)16(25-4)9-13(14)19(24)22(15)11-12/h9-10,12,15H,8,11H2,1-7H3,(H,21,23)/t12-,15+/m1/s1
InChIKeyBWJUSXPHKDHIQD-DOMZBBRYSA-N
XLogP3.26
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 58658829) is (6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1cc2c(cc1OC)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N2.
What is the InChIKey of (6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is BWJUSXPHKDHIQD-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H30N2O5Si/c1-20(2,3)28(6,7)27-12-8-15-18(23)21-14-10-17(26-5)16(25-4)9-13(14)19(24)22(15)11-12/h9-10,12,15H,8,11H2,1-7H3,(H,21,23)/t12-,15+/m1/s1.
What are the key properties of (6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 406.56 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 58658829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).