7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane

C22H25N3O3 — CID 144883701

IUPAC7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane
SMILESCC.COc1cc2c(cc1C1=C(C)N=C1C)OCC(=O)N2Cc1ccncc1
InChIInChI=1S/C20H19N3O3.C2H6/c1-12-20(13(2)22-12)15-8-18-16(9-17(15)25-3)23(19(24)11-26-18)10-14-4-6-21-7-5-14;1-2/h4-9H,10-11H2,1-3H3;1-2H3
InChIKeyZIGUFSZCMUIUJH-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.25
Rot. Bonds4

About 7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane

7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane (PubChem CID 144883701) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane.

Molecular Properties

Compound Name7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane
PubChem CID144883701
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane
SMILESCC.COc1cc2c(cc1C1=C(C)N=C1C)OCC(=O)N2Cc1ccncc1
InChIInChI=1S/C20H19N3O3.C2H6/c1-12-20(13(2)22-12)15-8-18-16(9-17(15)25-3)23(19(24)11-26-18)10-14-4-6-21-7-5-14;1-2/h4-9H,10-11H2,1-3H3;1-2H3
InChIKeyZIGUFSZCMUIUJH-UHFFFAOYSA-N
XLogP4.25
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane?
The IUPAC name of 7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane (CID 144883701) is 7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane.
What is the SMILES notation for 7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane?
The canonical SMILES for 7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane is CC.COc1cc2c(cc1C1=C(C)N=C1C)OCC(=O)N2Cc1ccncc1.
What is the InChIKey of 7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane?
The InChIKey is ZIGUFSZCMUIUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3.C2H6/c1-12-20(13(2)22-12)15-8-18-16(9-17(15)25-3)23(19(24)11-26-18)10-14-4-6-21-7-5-14;1-2/h4-9H,10-11H2,1-3H3;1-2H3.
What are the key properties of 7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane?
7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane has a molecular weight of 379.46 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane is sourced from PubChem (CID 144883701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).