1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one

C21H13ClN2O2 — CID 46197850

IUPAC1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
SMILESO=C1NC(c2cc3ccccc3nc2Cl)c2c(ccc3ccccc23)O1
InChIInChI=1S/C21H13ClN2O2/c22-20-15(11-13-6-2-4-8-16(13)23-20)19-18-14-7-3-1-5-12(14)9-10-17(18)26-21(25)24-19/h1-11,19H,(H,24,25)
InChIKeyHUSBVGKLAKNSDN-UHFFFAOYSA-N
MW360.80 g/mol
LogP5.23
Rot. Bonds1

About 1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one

1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one (PubChem CID 46197850) has the molecular formula C21H13ClN2O2 and a molecular weight of 360.80 g/mol. Its IUPAC name is 1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
PubChem CID46197850
Molecular FormulaC21H13ClN2O2
Molecular Weight360.80 g/mol
Exact Mass360.07
IUPAC Name1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
SMILESO=C1NC(c2cc3ccccc3nc2Cl)c2c(ccc3ccccc23)O1
InChIInChI=1S/C21H13ClN2O2/c22-20-15(11-13-6-2-4-8-16(13)23-20)19-18-14-7-3-1-5-12(14)9-10-17(18)26-21(25)24-19/h1-11,19H,(H,24,25)
InChIKeyHUSBVGKLAKNSDN-UHFFFAOYSA-N
XLogP5.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.80
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The IUPAC name of 1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one (CID 46197850) is 1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one.
What is the SMILES notation for 1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The canonical SMILES for 1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one is O=C1NC(c2cc3ccccc3nc2Cl)c2c(ccc3ccccc23)O1.
What is the InChIKey of 1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The InChIKey is HUSBVGKLAKNSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O2/c22-20-15(11-13-6-2-4-8-16(13)23-20)19-18-14-7-3-1-5-12(14)9-10-17(18)26-21(25)24-19/h1-11,19H,(H,24,25).
What are the key properties of 1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one has a molecular weight of 360.80 g/mol, XLogP of 5.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one is sourced from PubChem (CID 46197850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).