3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide

C21H16ClN3O2 — CID 3625637

IUPAC3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccc2nc3cc(Cl)ccc3c(=O)n2c1
InChIInChI=1S/C21H16ClN3O2/c22-16-7-8-17-18(12-16)24-19-9-6-15(13-25(19)21(17)27)20(26)23-11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,23,26)
InChIKeyGDWJTDPQGWGQED-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.47
Rot. Bonds4

About 3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide

3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide (PubChem CID 3625637) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide.

Molecular Properties

Compound Name3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide
PubChem CID3625637
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccc2nc3cc(Cl)ccc3c(=O)n2c1
InChIInChI=1S/C21H16ClN3O2/c22-16-7-8-17-18(12-16)24-19-9-6-15(13-25(19)21(17)27)20(26)23-11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,23,26)
InChIKeyGDWJTDPQGWGQED-UHFFFAOYSA-N
XLogP3.47
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.47
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 3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide?
The IUPAC name of 3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide (CID 3625637) is 3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide.
What is the SMILES notation for 3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide?
The canonical SMILES for 3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide is O=C(NCCc1ccccc1)c1ccc2nc3cc(Cl)ccc3c(=O)n2c1.
What is the InChIKey of 3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide?
The InChIKey is GDWJTDPQGWGQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-16-7-8-17-18(12-16)24-19-9-6-15(13-25(19)21(17)27)20(26)23-11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,23,26).
What are the key properties of 3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide?
3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide has a molecular weight of 377.83 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide is sourced from PubChem (CID 3625637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).