phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate

C20H17ClN2O2 — CID 54436714

IUPACphenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
SMILESO=C(Oc1ccccc1)N1CCc2nc3ccccc3c(Cl)c2CC1
InChIInChI=1S/C20H17ClN2O2/c21-19-15-8-4-5-9-17(15)22-18-11-13-23(12-10-16(18)19)20(24)25-14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyWLGAHQJNOLLWFZ-UHFFFAOYSA-N
MW352.82 g/mol
LogP4.49
Rot. Bonds1

About phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate

phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate (PubChem CID 54436714) has the molecular formula C20H17ClN2O2 and a molecular weight of 352.82 g/mol. Its IUPAC name is phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate.

Molecular Properties

Compound Namephenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
PubChem CID54436714
Molecular FormulaC20H17ClN2O2
Molecular Weight352.82 g/mol
Exact Mass352.10
IUPAC Namephenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
SMILESO=C(Oc1ccccc1)N1CCc2nc3ccccc3c(Cl)c2CC1
InChIInChI=1S/C20H17ClN2O2/c21-19-15-8-4-5-9-17(15)22-18-11-13-23(12-10-16(18)19)20(24)25-14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyWLGAHQJNOLLWFZ-UHFFFAOYSA-N
XLogP4.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
The IUPAC name of phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate (CID 54436714) is phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate.
What is the SMILES notation for phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
The canonical SMILES for phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate is O=C(Oc1ccccc1)N1CCc2nc3ccccc3c(Cl)c2CC1.
What is the InChIKey of phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
The InChIKey is WLGAHQJNOLLWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2/c21-19-15-8-4-5-9-17(15)22-18-11-13-23(12-10-16(18)19)20(24)25-14-6-2-1-3-7-14/h1-9H,10-13H2.
What are the key properties of phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate has a molecular weight of 352.82 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate is sourced from PubChem (CID 54436714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).