(7-chloroquinolin-4-yl) azepane-1-carboxylate

C16H17ClN2O2 — CID 2928644

IUPAC(7-chloroquinolin-4-yl) azepane-1-carboxylate
SMILESO=C(Oc1ccnc2cc(Cl)ccc12)N1CCCCCC1
InChIInChI=1S/C16H17ClN2O2/c17-12-5-6-13-14(11-12)18-8-7-15(13)21-16(20)19-9-3-1-2-4-10-19/h5-8,11H,1-4,9-10H2
InChIKeyQBGNBCNFOZTKHI-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.26
Rot. Bonds1

About (7-chloroquinolin-4-yl) azepane-1-carboxylate

(7-chloroquinolin-4-yl) azepane-1-carboxylate (PubChem CID 2928644) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is (7-chloroquinolin-4-yl) azepane-1-carboxylate.

Molecular Properties

Compound Name(7-chloroquinolin-4-yl) azepane-1-carboxylate
PubChem CID2928644
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name(7-chloroquinolin-4-yl) azepane-1-carboxylate
SMILESO=C(Oc1ccnc2cc(Cl)ccc12)N1CCCCCC1
InChIInChI=1S/C16H17ClN2O2/c17-12-5-6-13-14(11-12)18-8-7-15(13)21-16(20)19-9-3-1-2-4-10-19/h5-8,11H,1-4,9-10H2
InChIKeyQBGNBCNFOZTKHI-UHFFFAOYSA-N
XLogP4.26
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-chloroquinolin-4-yl) azepane-1-carboxylate?
The IUPAC name of (7-chloroquinolin-4-yl) azepane-1-carboxylate (CID 2928644) is (7-chloroquinolin-4-yl) azepane-1-carboxylate.
What is the SMILES notation for (7-chloroquinolin-4-yl) azepane-1-carboxylate?
The canonical SMILES for (7-chloroquinolin-4-yl) azepane-1-carboxylate is O=C(Oc1ccnc2cc(Cl)ccc12)N1CCCCCC1.
What is the InChIKey of (7-chloroquinolin-4-yl) azepane-1-carboxylate?
The InChIKey is QBGNBCNFOZTKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-12-5-6-13-14(11-12)18-8-7-15(13)21-16(20)19-9-3-1-2-4-10-19/h5-8,11H,1-4,9-10H2.
What are the key properties of (7-chloroquinolin-4-yl) azepane-1-carboxylate?
(7-chloroquinolin-4-yl) azepane-1-carboxylate has a molecular weight of 304.78 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloroquinolin-4-yl) azepane-1-carboxylate is sourced from PubChem (CID 2928644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).