7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane

C17H16ClFN6O2 — CID 66976730

IUPAC7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane
SMILESFc1cc(C2OCCNCC2Oc2ncccc2-c2nn[nH]n2)ccc1Cl
InChIInChI=1S/C17H16ClFN6O2/c18-12-4-3-10(8-13(12)19)15-14(9-20-6-7-26-15)27-17-11(2-1-5-21-17)16-22-24-25-23-16/h1-5,8,14-15,20H,6-7,9H2,(H,22,23,24,25)
InChIKeyYBMKRNCBVPWUHD-UHFFFAOYSA-N
MW390.81 g/mol
LogP2.16
Rot. Bonds4

About 7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane

7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane (PubChem CID 66976730) has the molecular formula C17H16ClFN6O2 and a molecular weight of 390.81 g/mol. Its IUPAC name is 7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane.

Molecular Properties

Compound Name7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane
PubChem CID66976730
Molecular FormulaC17H16ClFN6O2
Molecular Weight390.81 g/mol
Exact Mass390.10
IUPAC Name7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane
SMILESFc1cc(C2OCCNCC2Oc2ncccc2-c2nn[nH]n2)ccc1Cl
InChIInChI=1S/C17H16ClFN6O2/c18-12-4-3-10(8-13(12)19)15-14(9-20-6-7-26-15)27-17-11(2-1-5-21-17)16-22-24-25-23-16/h1-5,8,14-15,20H,6-7,9H2,(H,22,23,24,25)
InChIKeyYBMKRNCBVPWUHD-UHFFFAOYSA-N
XLogP2.16
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane?
The IUPAC name of 7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane (CID 66976730) is 7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane.
What is the SMILES notation for 7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane?
The canonical SMILES for 7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane is Fc1cc(C2OCCNCC2Oc2ncccc2-c2nn[nH]n2)ccc1Cl.
What is the InChIKey of 7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane?
The InChIKey is YBMKRNCBVPWUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN6O2/c18-12-4-3-10(8-13(12)19)15-14(9-20-6-7-26-15)27-17-11(2-1-5-21-17)16-22-24-25-23-16/h1-5,8,14-15,20H,6-7,9H2,(H,22,23,24,25).
What are the key properties of 7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane?
7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane has a molecular weight of 390.81 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane is sourced from PubChem (CID 66976730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).