8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline

C21H21N3O — CID 10359357

IUPAC8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline
SMILESc1ccc2c(c1)OCCc1c(N3CCNCC3)nc3ccccc3c1-2
InChIInChI=1S/C21H21N3O/c1-3-7-18-15(5-1)20-16-6-2-4-8-19(16)25-14-9-17(20)21(23-18)24-12-10-22-11-13-24/h1-8,22H,9-14H2
InChIKeySGIYBWPOFTVQDS-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.25
Rot. Bonds1

About 8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline

8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline (PubChem CID 10359357) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline.

Molecular Properties

Compound Name8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline
PubChem CID10359357
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline
SMILESc1ccc2c(c1)OCCc1c(N3CCNCC3)nc3ccccc3c1-2
InChIInChI=1S/C21H21N3O/c1-3-7-18-15(5-1)20-16-6-2-4-8-19(16)25-14-9-17(20)21(23-18)24-12-10-22-11-13-24/h1-8,22H,9-14H2
InChIKeySGIYBWPOFTVQDS-UHFFFAOYSA-N
XLogP3.25
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline?
The IUPAC name of 8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline (CID 10359357) is 8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline.
What is the SMILES notation for 8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline?
The canonical SMILES for 8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline is c1ccc2c(c1)OCCc1c(N3CCNCC3)nc3ccccc3c1-2.
What is the InChIKey of 8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline?
The InChIKey is SGIYBWPOFTVQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-3-7-18-15(5-1)20-16-6-2-4-8-19(16)25-14-9-17(20)21(23-18)24-12-10-22-11-13-24/h1-8,22H,9-14H2.
What are the key properties of 8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline?
8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline has a molecular weight of 331.42 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline is sourced from PubChem (CID 10359357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).