ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate

C17H20N2O4 — CID 73256906

IUPACethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2CCCCN2C(=O)c2ccccc21
InChIInChI=1S/C17H20N2O4/c1-2-23-15(20)11-19-13-8-4-3-7-12(13)16(21)18-10-6-5-9-14(18)17(19)22/h3-4,7-8,14H,2,5-6,9-11H2,1H3
InChIKeyPQGXOOYPAAFXRW-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.59
Rot. Bonds3

About ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate

ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate (PubChem CID 73256906) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate
PubChem CID73256906
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2CCCCN2C(=O)c2ccccc21
InChIInChI=1S/C17H20N2O4/c1-2-23-15(20)11-19-13-8-4-3-7-12(13)16(21)18-10-6-5-9-14(18)17(19)22/h3-4,7-8,14H,2,5-6,9-11H2,1H3
InChIKeyPQGXOOYPAAFXRW-UHFFFAOYSA-N
XLogP1.59
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate?
The IUPAC name of ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate (CID 73256906) is ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate?
The canonical SMILES for ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate is CCOC(=O)CN1C(=O)C2CCCCN2C(=O)c2ccccc21.
What is the InChIKey of ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate?
The InChIKey is PQGXOOYPAAFXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-23-15(20)11-19-13-8-4-3-7-12(13)16(21)18-10-6-5-9-14(18)17(19)22/h3-4,7-8,14H,2,5-6,9-11H2,1H3.
What are the key properties of ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate?
ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate has a molecular weight of 316.36 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate is sourced from PubChem (CID 73256906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).