2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide

C20H13Cl2N3O2 — CID 4243646

IUPAC2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cccn2c(=O)c3cc(Cl)ccc3nc12
InChIInChI=1S/C20H13Cl2N3O2/c21-13-5-3-12(4-6-13)11-23-19(26)15-2-1-9-25-18(15)24-17-8-7-14(22)10-16(17)20(25)27/h1-10H,11H2,(H,23,26)
InChIKeyILLDNXOHDGUHBP-UHFFFAOYSA-N
MW398.25 g/mol
LogP4.08
Rot. Bonds3

About 2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide

2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide (PubChem CID 4243646) has the molecular formula C20H13Cl2N3O2 and a molecular weight of 398.25 g/mol. Its IUPAC name is 2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
PubChem CID4243646
Molecular FormulaC20H13Cl2N3O2
Molecular Weight398.25 g/mol
Exact Mass397.04
IUPAC Name2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cccn2c(=O)c3cc(Cl)ccc3nc12
InChIInChI=1S/C20H13Cl2N3O2/c21-13-5-3-12(4-6-13)11-23-19(26)15-2-1-9-25-18(15)24-17-8-7-14(22)10-16(17)20(25)27/h1-10H,11H2,(H,23,26)
InChIKeyILLDNXOHDGUHBP-UHFFFAOYSA-N
XLogP4.08
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of 2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide (CID 4243646) is 2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for 2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cccn2c(=O)c3cc(Cl)ccc3nc12.
What is the InChIKey of 2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The InChIKey is ILLDNXOHDGUHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O2/c21-13-5-3-12(4-6-13)11-23-19(26)15-2-1-9-25-18(15)24-17-8-7-14(22)10-16(17)20(25)27/h1-10H,11H2,(H,23,26).
What are the key properties of 2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide has a molecular weight of 398.25 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 4243646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).