7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one

C20H17N7O2 — CID 146709432

IUPAC7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one
SMILESCc1ccc2nc(-c3ccc(N4CCOc5nn[nH]c5C4=O)c(C)c3)ncc2n1
InChIInChI=1S/C20H17N7O2/c1-11-9-13(18-21-10-15-14(23-18)5-3-12(2)22-15)4-6-16(11)27-7-8-29-19-17(20(27)28)24-26-25-19/h3-6,9-10H,7-8H2,1-2H3,(H,24,25,26)
InChIKeyRAIWJVMJRULZJX-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.47
Rot. Bonds2

About 7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one

7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one (PubChem CID 146709432) has the molecular formula C20H17N7O2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one
PubChem CID146709432
Molecular FormulaC20H17N7O2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one
SMILESCc1ccc2nc(-c3ccc(N4CCOc5nn[nH]c5C4=O)c(C)c3)ncc2n1
InChIInChI=1S/C20H17N7O2/c1-11-9-13(18-21-10-15-14(23-18)5-3-12(2)22-15)4-6-16(11)27-7-8-29-19-17(20(27)28)24-26-25-19/h3-6,9-10H,7-8H2,1-2H3,(H,24,25,26)
InChIKeyRAIWJVMJRULZJX-UHFFFAOYSA-N
XLogP2.47
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one?
The IUPAC name of 7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one (CID 146709432) is 7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one.
What is the SMILES notation for 7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one?
The canonical SMILES for 7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one is Cc1ccc2nc(-c3ccc(N4CCOc5nn[nH]c5C4=O)c(C)c3)ncc2n1.
What is the InChIKey of 7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one?
The InChIKey is RAIWJVMJRULZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2/c1-11-9-13(18-21-10-15-14(23-18)5-3-12(2)22-15)4-6-16(11)27-7-8-29-19-17(20(27)28)24-26-25-19/h3-6,9-10H,7-8H2,1-2H3,(H,24,25,26).
What are the key properties of 7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one?
7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one has a molecular weight of 387.40 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-4-(6-methylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-5,6-dihydro-1H-triazolo[4,5-f][1,4]oxazepin-8-one is sourced from PubChem (CID 146709432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).