2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide

C21H16ClN3O3 — CID 156601427

IUPAC2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc2nc3ccc(Cl)cc3c(=O)n2c1
InChIInChI=1S/C21H16ClN3O3/c1-28-18-5-3-2-4-13(18)11-23-20(26)14-6-9-19-24-17-8-7-15(22)10-16(17)21(27)25(19)12-14/h2-10,12H,11H2,1H3,(H,23,26)
InChIKeyXZYJKIZVJAARMO-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.44
Rot. Bonds4

About 2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide

2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide (PubChem CID 156601427) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide
PubChem CID156601427
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc2nc3ccc(Cl)cc3c(=O)n2c1
InChIInChI=1S/C21H16ClN3O3/c1-28-18-5-3-2-4-13(18)11-23-20(26)14-6-9-19-24-17-8-7-15(22)10-16(17)21(27)25(19)12-14/h2-10,12H,11H2,1H3,(H,23,26)
InChIKeyXZYJKIZVJAARMO-UHFFFAOYSA-N
XLogP3.44
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide?
The IUPAC name of 2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide (CID 156601427) is 2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide?
The canonical SMILES for 2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide is COc1ccccc1CNC(=O)c1ccc2nc3ccc(Cl)cc3c(=O)n2c1.
What is the InChIKey of 2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide?
The InChIKey is XZYJKIZVJAARMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-28-18-5-3-2-4-13(18)11-23-20(26)14-6-9-19-24-17-8-7-15(22)10-16(17)21(27)25(19)12-14/h2-10,12H,11H2,1H3,(H,23,26).
What are the key properties of 2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide?
2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide has a molecular weight of 393.83 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide is sourced from PubChem (CID 156601427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).