3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one

C24H18ClN3O — CID 5134297

IUPAC3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cc3ccccc3nc2Cl)N1Cc1ccccc1
InChIInChI=1S/C24H18ClN3O/c25-22-19(14-17-10-4-6-12-20(17)26-22)23-27-21-13-7-5-11-18(21)24(29)28(23)15-16-8-2-1-3-9-16/h1-14,23,27H,15H2
InChIKeyGKFSHCZDAJNVFX-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.65
Rot. Bonds3

About 3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one

3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one (PubChem CID 5134297) has the molecular formula C24H18ClN3O and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one
PubChem CID5134297
Molecular FormulaC24H18ClN3O
Molecular Weight399.88 g/mol
Exact Mass399.11
IUPAC Name3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cc3ccccc3nc2Cl)N1Cc1ccccc1
InChIInChI=1S/C24H18ClN3O/c25-22-19(14-17-10-4-6-12-20(17)26-22)23-27-21-13-7-5-11-18(21)24(29)28(23)15-16-8-2-1-3-9-16/h1-14,23,27H,15H2
InChIKeyGKFSHCZDAJNVFX-UHFFFAOYSA-N
XLogP5.65
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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(s)-n-(1-Phenylpropyl)-2-phenylquinoline-4-carboxamide
CID 1760285
2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide
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R-(-)-evodiamine
CID 6971167
5-Chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
CID 56967253
7-Iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
CID 56967318
19,21-Dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 56967933
17-Fluoro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 56967986
17-Chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 56967987

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one (CID 5134297) is 3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2cc3ccccc3nc2Cl)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one?
The InChIKey is GKFSHCZDAJNVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O/c25-22-19(14-17-10-4-6-12-20(17)26-22)23-27-21-13-7-5-11-18(21)24(29)28(23)15-16-8-2-1-3-9-16/h1-14,23,27H,15H2.
What are the key properties of 3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one?
3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one has a molecular weight of 399.88 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 5134297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).