(2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H21ClN4O4 — CID 135931573

About (2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 135931573) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is (2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 135931573
• Molecular Formula: C22H21ClN4O4
• Molecular Weight: 440.89 g/mol
• Exact Mass: 440.13
• IUPAC Name: (2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H]1CN(C(C)=O)c2ccccc2O1
• InChI: InChI=1S/C22H21ClN4O4/c1-3-26(12-20-24-16-10-14(23)8-9-15(16)21(29)25-20)22(30)19-11-27(13(2)28)17-6-4-5-7-18(17)31-19/h4-10,19H,3,11-12H2,1-2H3,(H,24,25,29)/t19-/m1/s1
• InChIKey: FBFXDWTWMRTXSL-LJQANCHMSA-N
• XLogP: 2.74
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.89
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 135931573) is (2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H]1CN(C(C)=O)c2ccccc2O1.

What is the InChIKey of (2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is FBFXDWTWMRTXSL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-3-26(12-20-24-16-10-14(23)8-9-15(16)21(29)25-20)22(30)19-11-27(13(2)28)17-6-4-5-7-18(17)31-19/h4-10,19H,3,11-12H2,1-2H3,(H,24,25,29)/t19-/m1/s1.

What are the key properties of (2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 440.89 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 135931573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).