7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine]

C22H24ClFN2O2 — CID 70381199

IUPAC7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine]
SMILESFc1ccc2c(CCCN3CCCC4(CC5CC=CC(Cl)=C5O4)C3)noc2c1
InChIInChI=1S/C22H24ClFN2O2/c23-18-5-1-4-15-13-22(27-21(15)18)9-3-11-26(14-22)10-2-6-19-17-8-7-16(24)12-20(17)28-25-19/h1,5,7-8,12,15H,2-4,6,9-11,13-14H2
InChIKeyNEXGECWGFOMQPT-UHFFFAOYSA-N
MW402.90 g/mol
LogP5.18
Rot. Bonds4

About 7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine]

7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine] (PubChem CID 70381199) has the molecular formula C22H24ClFN2O2 and a molecular weight of 402.90 g/mol. Its IUPAC name is 7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine].

Molecular Properties

Compound Name7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine]
PubChem CID70381199
Molecular FormulaC22H24ClFN2O2
Molecular Weight402.90 g/mol
Exact Mass402.15
IUPAC Name7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine]
SMILESFc1ccc2c(CCCN3CCCC4(CC5CC=CC(Cl)=C5O4)C3)noc2c1
InChIInChI=1S/C22H24ClFN2O2/c23-18-5-1-4-15-13-22(27-21(15)18)9-3-11-26(14-22)10-2-6-19-17-8-7-16(24)12-20(17)28-25-19/h1,5,7-8,12,15H,2-4,6,9-11,13-14H2
InChIKeyNEXGECWGFOMQPT-UHFFFAOYSA-N
XLogP5.18
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.90
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine]?
The IUPAC name of 7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine] (CID 70381199) is 7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine].
What is the SMILES notation for 7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine]?
The canonical SMILES for 7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine] is Fc1ccc2c(CCCN3CCCC4(CC5CC=CC(Cl)=C5O4)C3)noc2c1.
What is the InChIKey of 7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine]?
The InChIKey is NEXGECWGFOMQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O2/c23-18-5-1-4-15-13-22(27-21(15)18)9-3-11-26(14-22)10-2-6-19-17-8-7-16(24)12-20(17)28-25-19/h1,5,7-8,12,15H,2-4,6,9-11,13-14H2.
What are the key properties of 7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine]?
7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine] has a molecular weight of 402.90 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine] is sourced from PubChem (CID 70381199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).