8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine

C13H17ClN2O — CID 115472232

IUPAC8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine
SMILESCCN1c2cc(Cl)ccc2NCC2COCC21
InChIInChI=1S/C13H17ClN2O/c1-2-16-12-5-10(14)3-4-11(12)15-6-9-7-17-8-13(9)16/h3-5,9,13,15H,2,6-8H2,1H3
InChIKeyKDKVWLUNVNDEST-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.61
Rot. Bonds1

About 8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine

8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine (PubChem CID 115472232) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine
PubChem CID115472232
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine
SMILESCCN1c2cc(Cl)ccc2NCC2COCC21
InChIInChI=1S/C13H17ClN2O/c1-2-16-12-5-10(14)3-4-11(12)15-6-9-7-17-8-13(9)16/h3-5,9,13,15H,2,6-8H2,1H3
InChIKeyKDKVWLUNVNDEST-UHFFFAOYSA-N
XLogP2.61
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine?
The IUPAC name of 8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine (CID 115472232) is 8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine.
What is the SMILES notation for 8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine?
The canonical SMILES for 8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine is CCN1c2cc(Cl)ccc2NCC2COCC21.
What is the InChIKey of 8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine?
The InChIKey is KDKVWLUNVNDEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-2-16-12-5-10(14)3-4-11(12)15-6-9-7-17-8-13(9)16/h3-5,9,13,15H,2,6-8H2,1H3.
What are the key properties of 8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine?
8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine has a molecular weight of 252.74 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-10-ethyl-1,3,3a,4,5,10a-hexahydrofuro[3,4-b][1,5]benzodiazepine is sourced from PubChem (CID 115472232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).