methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate

C15H13ClN4O3 — CID 21441641

IUPACmethyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate
SMILESCOC(=O)CCc1nnc2n(c1=O)-c1ccc(Cl)cc1C=NC2
InChIInChI=1S/C15H13ClN4O3/c1-23-14(21)5-3-11-15(22)20-12-4-2-10(16)6-9(12)7-17-8-13(20)19-18-11/h2,4,6-7H,3,5,8H2,1H3
InChIKeyJPSCLQXXMQDZFJ-UHFFFAOYSA-N
MW332.75 g/mol
LogP1.32
Rot. Bonds3

About methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate

methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate (PubChem CID 21441641) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate
PubChem CID21441641
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Namemethyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate
SMILESCOC(=O)CCc1nnc2n(c1=O)-c1ccc(Cl)cc1C=NC2
InChIInChI=1S/C15H13ClN4O3/c1-23-14(21)5-3-11-15(22)20-12-4-2-10(16)6-9(12)7-17-8-13(20)19-18-11/h2,4,6-7H,3,5,8H2,1H3
InChIKeyJPSCLQXXMQDZFJ-UHFFFAOYSA-N
XLogP1.32
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate?
The IUPAC name of methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate (CID 21441641) is methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate.
What is the SMILES notation for methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate?
The canonical SMILES for methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate is COC(=O)CCc1nnc2n(c1=O)-c1ccc(Cl)cc1C=NC2.
What is the InChIKey of methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate?
The InChIKey is JPSCLQXXMQDZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3/c1-23-14(21)5-3-11-15(22)20-12-4-2-10(16)6-9(12)7-17-8-13(20)19-18-11/h2,4,6-7H,3,5,8H2,1H3.
What are the key properties of methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate?
methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate has a molecular weight of 332.75 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate is sourced from PubChem (CID 21441641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).