1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one

C23H21ClN2O2 — CID 67188968

IUPAC1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one
SMILESCOc1ccc(CN2Cc3cc(Cl)ccc3N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C23H21ClN2O2/c1-28-21-10-7-18(8-11-21)14-25-16-19-13-20(24)9-12-22(19)26(23(25)27)15-17-5-3-2-4-6-17/h2-13H,14-16H2,1H3
InChIKeyHKGLVLRHMNIKRP-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.49
Rot. Bonds5

About 1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one

1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one (PubChem CID 67188968) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one.

Molecular Properties

Compound Name1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one
PubChem CID67188968
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Name1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one
SMILESCOc1ccc(CN2Cc3cc(Cl)ccc3N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C23H21ClN2O2/c1-28-21-10-7-18(8-11-21)14-25-16-19-13-20(24)9-12-22(19)26(23(25)27)15-17-5-3-2-4-6-17/h2-13H,14-16H2,1H3
InChIKeyHKGLVLRHMNIKRP-UHFFFAOYSA-N
XLogP5.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one?
The IUPAC name of 1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one (CID 67188968) is 1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one.
What is the SMILES notation for 1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one?
The canonical SMILES for 1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one is COc1ccc(CN2Cc3cc(Cl)ccc3N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one?
The InChIKey is HKGLVLRHMNIKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-28-21-10-7-18(8-11-21)14-25-16-19-13-20(24)9-12-22(19)26(23(25)27)15-17-5-3-2-4-6-17/h2-13H,14-16H2,1H3.
What are the key properties of 1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one?
1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one has a molecular weight of 392.89 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one is sourced from PubChem (CID 67188968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).