3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one

C19H16N4O2 — CID 166263086

IUPAC3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C19H16N4O2/c24-18-13-4-2-1-3-11(13)7-16(22-18)19(25)23-12-5-6-17(23)14-9-20-10-21-15(14)8-12/h1-4,7,9-10,12,17H,5-6,8H2,(H,22,24)
InChIKeyMMJFAADBTQHYSA-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.22
Rot. Bonds1

About 3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one

3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one (PubChem CID 166263086) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one
PubChem CID166263086
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C19H16N4O2/c24-18-13-4-2-1-3-11(13)7-16(22-18)19(25)23-12-5-6-17(23)14-9-20-10-21-15(14)8-12/h1-4,7,9-10,12,17H,5-6,8H2,(H,22,24)
InChIKeyMMJFAADBTQHYSA-UHFFFAOYSA-N
XLogP2.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one?
The IUPAC name of 3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one (CID 166263086) is 3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one is O=C(c1cc2ccccc2c(=O)[nH]1)N1C2CCC1c1cncnc1C2.
What is the InChIKey of 3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one?
The InChIKey is MMJFAADBTQHYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c24-18-13-4-2-1-3-11(13)7-16(22-18)19(25)23-12-5-6-17(23)14-9-20-10-21-15(14)8-12/h1-4,7,9-10,12,17H,5-6,8H2,(H,22,24).
What are the key properties of 3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one?
3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one has a molecular weight of 332.36 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 166263086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).