(6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane

C16H16ClFN2O2 — CID 67124171

IUPAC(6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane
SMILESFc1cc(C2OCCNC[C@@H]2Oc2ccccn2)ccc1Cl
InChIInChI=1S/C16H16ClFN2O2/c17-12-5-4-11(9-13(12)18)16-14(10-19-7-8-21-16)22-15-3-1-2-6-20-15/h1-6,9,14,16,19H,7-8,10H2/t14-,16?/m0/s1
InChIKeyJDKJGCAQVFSMAF-LBAUFKAWSA-N
MW322.77 g/mol
LogP2.98
Rot. Bonds3

About (6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane

(6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane (PubChem CID 67124171) has the molecular formula C16H16ClFN2O2 and a molecular weight of 322.77 g/mol. Its IUPAC name is (6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane
PubChem CID67124171
Molecular FormulaC16H16ClFN2O2
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC Name(6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane
SMILESFc1cc(C2OCCNC[C@@H]2Oc2ccccn2)ccc1Cl
InChIInChI=1S/C16H16ClFN2O2/c17-12-5-4-11(9-13(12)18)16-14(10-19-7-8-21-16)22-15-3-1-2-6-20-15/h1-6,9,14,16,19H,7-8,10H2/t14-,16?/m0/s1
InChIKeyJDKJGCAQVFSMAF-LBAUFKAWSA-N
XLogP2.98
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane?
The IUPAC name of (6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane (CID 67124171) is (6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane.
What is the SMILES notation for (6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane?
The canonical SMILES for (6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane is Fc1cc(C2OCCNC[C@@H]2Oc2ccccn2)ccc1Cl.
What is the InChIKey of (6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane?
The InChIKey is JDKJGCAQVFSMAF-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H16ClFN2O2/c17-12-5-4-11(9-13(12)18)16-14(10-19-7-8-21-16)22-15-3-1-2-6-20-15/h1-6,9,14,16,19H,7-8,10H2/t14-,16?/m0/s1.
What are the key properties of (6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane?
(6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane has a molecular weight of 322.77 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane is sourced from PubChem (CID 67124171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).