7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline

C29H24ClFINO4 — CID 23359151

IUPAC7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline
SMILESFc1cc2ccc(COc3ccc4c(c3)C(OC3CCCCO3)c3ccc(I)cc3CO4)nc2cc1Cl
InChIInChI=1S/C29H24ClFINO4/c30-24-14-26-17(12-25(24)31)4-6-20(33-26)16-35-21-7-9-27-23(13-21)29(37-28-3-1-2-10-34-28)22-8-5-19(32)11-18(22)15-36-27/h4-9,11-14,28-29H,1-3,10,15-16H2
InChIKeyAGQBLOSHFVMRSL-UHFFFAOYSA-N
MW631.87 g/mol
LogP7.74
Rot. Bonds5

About 7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline

7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline (PubChem CID 23359151) has the molecular formula C29H24ClFINO4 and a molecular weight of 631.87 g/mol. Its IUPAC name is 7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline.

Molecular Properties

Compound Name7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline
PubChem CID23359151
Molecular FormulaC29H24ClFINO4
Molecular Weight631.87 g/mol
Exact Mass631.04
IUPAC Name7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline
SMILESFc1cc2ccc(COc3ccc4c(c3)C(OC3CCCCO3)c3ccc(I)cc3CO4)nc2cc1Cl
InChIInChI=1S/C29H24ClFINO4/c30-24-14-26-17(12-25(24)31)4-6-20(33-26)16-35-21-7-9-27-23(13-21)29(37-28-3-1-2-10-34-28)22-8-5-19(32)11-18(22)15-36-27/h4-9,11-14,28-29H,1-3,10,15-16H2
InChIKeyAGQBLOSHFVMRSL-UHFFFAOYSA-N
XLogP7.74
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.87
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline?
The IUPAC name of 7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline (CID 23359151) is 7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline.
What is the SMILES notation for 7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline?
The canonical SMILES for 7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline is Fc1cc2ccc(COc3ccc4c(c3)C(OC3CCCCO3)c3ccc(I)cc3CO4)nc2cc1Cl.
What is the InChIKey of 7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline?
The InChIKey is AGQBLOSHFVMRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFINO4/c30-24-14-26-17(12-25(24)31)4-6-20(33-26)16-35-21-7-9-27-23(13-21)29(37-28-3-1-2-10-34-28)22-8-5-19(32)11-18(22)15-36-27/h4-9,11-14,28-29H,1-3,10,15-16H2.
What are the key properties of 7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline?
7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline has a molecular weight of 631.87 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-2-[[8-iodo-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]oxymethyl]quinoline is sourced from PubChem (CID 23359151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).