6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one

C17H18N4O2 — CID 29217727

IUPAC6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one
SMILESCc1ccc2occ(CN3CCc4nncn4CC3)c(=O)c2c1
InChIInChI=1S/C17H18N4O2/c1-12-2-3-15-14(8-12)17(22)13(10-23-15)9-20-5-4-16-19-18-11-21(16)7-6-20/h2-3,8,10-11H,4-7,9H2,1H3
InChIKeyDRAAWXQAXWZXSR-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.75
Rot. Bonds2

About 6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one

6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one (PubChem CID 29217727) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one
PubChem CID29217727
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one
SMILESCc1ccc2occ(CN3CCc4nncn4CC3)c(=O)c2c1
InChIInChI=1S/C17H18N4O2/c1-12-2-3-15-14(8-12)17(22)13(10-23-15)9-20-5-4-16-19-18-11-21(16)7-6-20/h2-3,8,10-11H,4-7,9H2,1H3
InChIKeyDRAAWXQAXWZXSR-UHFFFAOYSA-N
XLogP1.75
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one?
The IUPAC name of 6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one (CID 29217727) is 6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one.
What is the SMILES notation for 6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one?
The canonical SMILES for 6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one is Cc1ccc2occ(CN3CCc4nncn4CC3)c(=O)c2c1.
What is the InChIKey of 6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one?
The InChIKey is DRAAWXQAXWZXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-12-2-3-15-14(8-12)17(22)13(10-23-15)9-20-5-4-16-19-18-11-21(16)7-6-20/h2-3,8,10-11H,4-7,9H2,1H3.
What are the key properties of 6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one?
6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one has a molecular weight of 310.36 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)chromen-4-one is sourced from PubChem (CID 29217727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).