1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone

C12H13N5O2 — CID 15880635

IUPAC1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone
SMILESCOc1ccc2c(c1)-n1nnnc1CCN2C(C)=O
InChIInChI=1S/C12H13N5O2/c1-8(18)16-6-5-12-13-14-15-17(12)11-7-9(19-2)3-4-10(11)16/h3-4,7H,5-6H2,1-2H3
InChIKeyXDCNEZKTUJYVHH-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.58
Rot. Bonds1

About 1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone

1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone (PubChem CID 15880635) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone.

Molecular Properties

Compound Name1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone
PubChem CID15880635
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone
SMILESCOc1ccc2c(c1)-n1nnnc1CCN2C(C)=O
InChIInChI=1S/C12H13N5O2/c1-8(18)16-6-5-12-13-14-15-17(12)11-7-9(19-2)3-4-10(11)16/h3-4,7H,5-6H2,1-2H3
InChIKeyXDCNEZKTUJYVHH-UHFFFAOYSA-N
XLogP0.58
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone?
The IUPAC name of 1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone (CID 15880635) is 1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone.
What is the SMILES notation for 1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone?
The canonical SMILES for 1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone is COc1ccc2c(c1)-n1nnnc1CCN2C(C)=O.
What is the InChIKey of 1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone?
The InChIKey is XDCNEZKTUJYVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-8(18)16-6-5-12-13-14-15-17(12)11-7-9(19-2)3-4-10(11)16/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone?
1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone has a molecular weight of 259.27 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone is sourced from PubChem (CID 15880635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).