3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide

C23H24N4O4 — CID 50844404

IUPAC3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)n(CC(=O)N3CCOc4ccc(C)cc43)cnc2c1
InChIInChI=1S/C23H24N4O4/c1-3-8-24-22(29)16-5-6-17-18(12-16)25-14-26(23(17)30)13-21(28)27-9-10-31-20-7-4-15(2)11-19(20)27/h4-7,11-12,14H,3,8-10,13H2,1-2H3,(H,24,29)
InChIKeyJRBSDHNBGFIPCL-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.27
Rot. Bonds5

About 3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide

3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide (PubChem CID 50844404) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide
PubChem CID50844404
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)n(CC(=O)N3CCOc4ccc(C)cc43)cnc2c1
InChIInChI=1S/C23H24N4O4/c1-3-8-24-22(29)16-5-6-17-18(12-16)25-14-26(23(17)30)13-21(28)27-9-10-31-20-7-4-15(2)11-19(20)27/h4-7,11-12,14H,3,8-10,13H2,1-2H3,(H,24,29)
InChIKeyJRBSDHNBGFIPCL-UHFFFAOYSA-N
XLogP2.27
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide?
The IUPAC name of 3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide (CID 50844404) is 3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide.
What is the SMILES notation for 3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide?
The canonical SMILES for 3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide is CCCNC(=O)c1ccc2c(=O)n(CC(=O)N3CCOc4ccc(C)cc43)cnc2c1.
What is the InChIKey of 3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide?
The InChIKey is JRBSDHNBGFIPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-3-8-24-22(29)16-5-6-17-18(12-16)25-14-26(23(17)30)13-21(28)27-9-10-31-20-7-4-15(2)11-19(20)27/h4-7,11-12,14H,3,8-10,13H2,1-2H3,(H,24,29).
What are the key properties of 3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide?
3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide is sourced from PubChem (CID 50844404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).