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

C20H13BrClN3O2 — CID 5092770

IUPAC2-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cccn2c(=O)c3cc(Br)ccc3nc12
InChIInChI=1S/C20H13BrClN3O2/c21-13-7-8-17-15(10-13)20(27)25-9-3-5-14(18(25)24-17)19(26)23-11-12-4-1-2-6-16(12)22/h1-10H,11H2,(H,23,26)
InChIKeyLQUCYKRGAVLXET-UHFFFAOYSA-N
MW442.70 g/mol
LogP4.19
Rot. Bonds3

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

2-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide (PubChem CID 5092770) has the molecular formula C20H13BrClN3O2 and a molecular weight of 442.70 g/mol. Its IUPAC name is 2-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
PubChem CID5092770
Molecular FormulaC20H13BrClN3O2
Molecular Weight442.70 g/mol
Exact Mass440.99
IUPAC Name2-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cccn2c(=O)c3cc(Br)ccc3nc12
InChIInChI=1S/C20H13BrClN3O2/c21-13-7-8-17-15(10-13)20(27)25-9-3-5-14(18(25)24-17)19(26)23-11-12-4-1-2-6-16(12)22/h1-10H,11H2,(H,23,26)
InChIKeyLQUCYKRGAVLXET-UHFFFAOYSA-N
XLogP4.19
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.70
LogP ≤ 54.19
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-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of 2-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide (CID 5092770) is 2-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for 2-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for 2-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide is O=C(NCc1ccccc1Cl)c1cccn2c(=O)c3cc(Br)ccc3nc12.
What is the InChIKey of 2-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The InChIKey is LQUCYKRGAVLXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN3O2/c21-13-7-8-17-15(10-13)20(27)25-9-3-5-14(18(25)24-17)19(26)23-11-12-4-1-2-6-16(12)22/h1-10H,11H2,(H,23,26).
What are the key properties of 2-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
2-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide has a molecular weight of 442.70 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 5092770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).