3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine

C21H20ClN3O2 — CID 166173787

IUPAC3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine
SMILESClc1ccc2c(n1)OCCc1cc(-c3cnn(C4CCCCO4)c3)ccc1-2
InChIInChI=1S/C21H20ClN3O2/c22-19-7-6-18-17-5-4-14(11-15(17)8-10-27-21(18)24-19)16-12-23-25(13-16)20-3-1-2-9-26-20/h4-7,11-13,20H,1-3,8-10H2
InChIKeyRYPMQELIJJVCOK-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.90
Rot. Bonds2

About 3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine

3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine (PubChem CID 166173787) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine.

Molecular Properties

Compound Name3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine
PubChem CID166173787
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine
SMILESClc1ccc2c(n1)OCCc1cc(-c3cnn(C4CCCCO4)c3)ccc1-2
InChIInChI=1S/C21H20ClN3O2/c22-19-7-6-18-17-5-4-14(11-15(17)8-10-27-21(18)24-19)16-12-23-25(13-16)20-3-1-2-9-26-20/h4-7,11-13,20H,1-3,8-10H2
InChIKeyRYPMQELIJJVCOK-UHFFFAOYSA-N
XLogP4.90
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine?
The IUPAC name of 3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine (CID 166173787) is 3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine.
What is the SMILES notation for 3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine?
The canonical SMILES for 3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine is Clc1ccc2c(n1)OCCc1cc(-c3cnn(C4CCCCO4)c3)ccc1-2.
What is the InChIKey of 3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine?
The InChIKey is RYPMQELIJJVCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c22-19-7-6-18-17-5-4-14(11-15(17)8-10-27-21(18)24-19)16-12-23-25(13-16)20-3-1-2-9-26-20/h4-7,11-13,20H,1-3,8-10H2.
What are the key properties of 3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine?
3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine has a molecular weight of 381.86 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine is sourced from PubChem (CID 166173787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).