7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one

C22H19N5O2 — CID 162405764

IUPAC7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one
SMILESCc1nnc(-c2cccc(-c3c(C)c4ccc(N5CCC5)cc4oc3=O)c2)nn1
InChIInChI=1S/C22H19N5O2/c1-13-18-8-7-17(27-9-4-10-27)12-19(18)29-22(28)20(13)15-5-3-6-16(11-15)21-25-23-14(2)24-26-21/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyRZGNTUWYDQNTHB-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.53
Rot. Bonds3

About 7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one

7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one (PubChem CID 162405764) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one.

Molecular Properties

Compound Name7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one
PubChem CID162405764
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one
SMILESCc1nnc(-c2cccc(-c3c(C)c4ccc(N5CCC5)cc4oc3=O)c2)nn1
InChIInChI=1S/C22H19N5O2/c1-13-18-8-7-17(27-9-4-10-27)12-19(18)29-22(28)20(13)15-5-3-6-16(11-15)21-25-23-14(2)24-26-21/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyRZGNTUWYDQNTHB-UHFFFAOYSA-N
XLogP3.53
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one?
The IUPAC name of 7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one (CID 162405764) is 7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one.
What is the SMILES notation for 7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one?
The canonical SMILES for 7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one is Cc1nnc(-c2cccc(-c3c(C)c4ccc(N5CCC5)cc4oc3=O)c2)nn1.
What is the InChIKey of 7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one?
The InChIKey is RZGNTUWYDQNTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-13-18-8-7-17(27-9-4-10-27)12-19(18)29-22(28)20(13)15-5-3-6-16(11-15)21-25-23-14(2)24-26-21/h3,5-8,11-12H,4,9-10H2,1-2H3.
What are the key properties of 7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one?
7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one has a molecular weight of 385.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one is sourced from PubChem (CID 162405764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).