N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide

C20H14BrN3O2 — CID 46857821

IUPACN-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1cccn2c(=O)c3ccccc3nc12
InChIInChI=1S/C20H14BrN3O2/c21-14-6-3-5-13(11-14)12-22-19(25)16-8-4-10-24-18(16)23-17-9-2-1-7-15(17)20(24)26/h1-11H,12H2,(H,22,25)
InChIKeyNIHLTCNQYBRXOA-UHFFFAOYSA-N
MW408.26 g/mol
LogP3.54
Rot. Bonds3

About N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide

N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide (PubChem CID 46857821) has the molecular formula C20H14BrN3O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
PubChem CID46857821
Molecular FormulaC20H14BrN3O2
Molecular Weight408.26 g/mol
Exact Mass407.03
IUPAC NameN-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1cccn2c(=O)c3ccccc3nc12
InChIInChI=1S/C20H14BrN3O2/c21-14-6-3-5-13(11-14)12-22-19(25)16-8-4-10-24-18(16)23-17-9-2-1-7-15(17)20(24)26/h1-11H,12H2,(H,22,25)
InChIKeyNIHLTCNQYBRXOA-UHFFFAOYSA-N
XLogP3.54
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 53.54
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 N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide (CID 46857821) is N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide is O=C(NCc1cccc(Br)c1)c1cccn2c(=O)c3ccccc3nc12.
What is the InChIKey of N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The InChIKey is NIHLTCNQYBRXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O2/c21-14-6-3-5-13(11-14)12-22-19(25)16-8-4-10-24-18(16)23-17-9-2-1-7-15(17)20(24)26/h1-11H,12H2,(H,22,25).
What are the key properties of N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide has a molecular weight of 408.26 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 46857821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).