3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine

C23H17ClFN3O2 — CID 157210238

IUPAC3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine
SMILESFc1ccc2c(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)ccnc2c1
InChIInChI=1S/C23H17ClFN3O2/c24-13-7-12-8-21(23-18-11-26-5-4-19(18)28-30-23)29-22(12)17(9-13)15-3-6-27-20-10-14(25)1-2-16(15)20/h1-3,6-7,9-10,21,26H,4-5,8,11H2
InChIKeyARUPYNAUCSPMTO-UHFFFAOYSA-N
MW421.86 g/mol
LogP5.00
Rot. Bonds2

About 3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine

3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine (PubChem CID 157210238) has the molecular formula C23H17ClFN3O2 and a molecular weight of 421.86 g/mol. Its IUPAC name is 3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine
PubChem CID157210238
Molecular FormulaC23H17ClFN3O2
Molecular Weight421.86 g/mol
Exact Mass421.10
IUPAC Name3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine
SMILESFc1ccc2c(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)ccnc2c1
InChIInChI=1S/C23H17ClFN3O2/c24-13-7-12-8-21(23-18-11-26-5-4-19(18)28-30-23)29-22(12)17(9-13)15-3-6-27-20-10-14(25)1-2-16(15)20/h1-3,6-7,9-10,21,26H,4-5,8,11H2
InChIKeyARUPYNAUCSPMTO-UHFFFAOYSA-N
XLogP5.00
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.86
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine?
The IUPAC name of 3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine (CID 157210238) is 3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine.
What is the SMILES notation for 3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine?
The canonical SMILES for 3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine is Fc1ccc2c(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)ccnc2c1.
What is the InChIKey of 3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine?
The InChIKey is ARUPYNAUCSPMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O2/c24-13-7-12-8-21(23-18-11-26-5-4-19(18)28-30-23)29-22(12)17(9-13)15-3-6-27-20-10-14(25)1-2-16(15)20/h1-3,6-7,9-10,21,26H,4-5,8,11H2.
What are the key properties of 3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine?
3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine has a molecular weight of 421.86 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-7-(7-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine is sourced from PubChem (CID 157210238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).