2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide

C29H31N5O5 — CID 178062499

About 2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide

2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide (PubChem CID 178062499) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide.

Molecular Properties

• Compound Name: 2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide
• PubChem CID: 178062499
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide
• SMILES: C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)OCCN4C(C)=O)cccc2c1=O)C(=O)N(CC)CCC
• InChI: InChI=1S/C29H31N5O5/c1-6-13-32(7-2)28(37)18(3)31-27(36)19(4)34-17-30-26-22(9-8-10-23(26)29(34)38)21-11-12-24-25(16-21)39-15-14-33(24)20(5)35/h8-12,16-17H,3-4,6-7,13-15H2,1-2,5H3,(H,31,36)
• InChIKey: NKZFQQDHEVKBNU-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide?

The IUPAC name of 2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide (CID 178062499) is 2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide.

What is the SMILES notation for 2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide?

The canonical SMILES for 2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide is C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)OCCN4C(C)=O)cccc2c1=O)C(=O)N(CC)CCC.

What is the InChIKey of 2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide?

The InChIKey is NKZFQQDHEVKBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-6-13-32(7-2)28(37)18(3)31-27(36)19(4)34-17-30-26-22(9-8-10-23(26)29(34)38)21-11-12-24-25(16-21)39-15-14-33(24)20(5)35/h8-12,16-17H,3-4,6-7,13-15H2,1-2,5H3,(H,31,36).

What are the key properties of 2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide?

2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide has a molecular weight of 529.60 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide is sourced from PubChem (CID 178062499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).