3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione

C23H16ClN3O4 — CID 23119878

IUPAC3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione
SMILESO=C(c1ccc(Cl)c(-n2c(=O)[nH]c3ccccc3c2=O)c1)N1CCOc2ccccc21
InChIInChI=1S/C23H16ClN3O4/c24-16-10-9-14(21(28)26-11-12-31-20-8-4-3-7-18(20)26)13-19(16)27-22(29)15-5-1-2-6-17(15)25-23(27)30/h1-10,13H,11-12H2,(H,25,30)
InChIKeyHPPJRKJPXKOTFI-UHFFFAOYSA-N
MW433.85 g/mol
LogP3.37
Rot. Bonds2

About 3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione

3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione (PubChem CID 23119878) has the molecular formula C23H16ClN3O4 and a molecular weight of 433.85 g/mol. Its IUPAC name is 3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione
PubChem CID23119878
Molecular FormulaC23H16ClN3O4
Molecular Weight433.85 g/mol
Exact Mass433.08
IUPAC Name3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione
SMILESO=C(c1ccc(Cl)c(-n2c(=O)[nH]c3ccccc3c2=O)c1)N1CCOc2ccccc21
InChIInChI=1S/C23H16ClN3O4/c24-16-10-9-14(21(28)26-11-12-31-20-8-4-3-7-18(20)26)13-19(16)27-22(29)15-5-1-2-6-17(15)25-23(27)30/h1-10,13H,11-12H2,(H,25,30)
InChIKeyHPPJRKJPXKOTFI-UHFFFAOYSA-N
XLogP3.37
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione (CID 23119878) is 3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione is O=C(c1ccc(Cl)c(-n2c(=O)[nH]c3ccccc3c2=O)c1)N1CCOc2ccccc21.
What is the InChIKey of 3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione?
The InChIKey is HPPJRKJPXKOTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O4/c24-16-10-9-14(21(28)26-11-12-31-20-8-4-3-7-18(20)26)13-19(16)27-22(29)15-5-1-2-6-17(15)25-23(27)30/h1-10,13H,11-12H2,(H,25,30).
What are the key properties of 3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione?
3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione has a molecular weight of 433.85 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 23119878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).