5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione

C13H14N2O2 — CID 3231443

IUPAC5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
SMILESO=C1Nc2ccccc2C(=O)N2CCCCC12
InChIInChI=1S/C13H14N2O2/c16-12-11-7-3-4-8-15(11)13(17)9-5-1-2-6-10(9)14-12/h1-2,5-6,11H,3-4,7-8H2,(H,14,16)
InChIKeyAPCKVEZDYLVVIN-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.63
Rot. Bonds

About 5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione

5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione (PubChem CID 3231443) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione.

Molecular Properties

Compound Name5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
PubChem CID3231443
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
SMILESO=C1Nc2ccccc2C(=O)N2CCCCC12
InChIInChI=1S/C13H14N2O2/c16-12-11-7-3-4-8-15(11)13(17)9-5-1-2-6-10(9)14-12/h1-2,5-6,11H,3-4,7-8H2,(H,14,16)
InChIKeyAPCKVEZDYLVVIN-UHFFFAOYSA-N
XLogP1.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione?
The IUPAC name of 5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione (CID 3231443) is 5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione.
What is the SMILES notation for 5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione?
The canonical SMILES for 5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione is O=C1Nc2ccccc2C(=O)N2CCCCC12.
What is the InChIKey of 5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione?
The InChIKey is APCKVEZDYLVVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-12-11-7-3-4-8-15(11)13(17)9-5-1-2-6-10(9)14-12/h1-2,5-6,11H,3-4,7-8H2,(H,14,16).
What are the key properties of 5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione?
5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione has a molecular weight of 230.27 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione is sourced from PubChem (CID 3231443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).