9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]

C18H14ClF5N2O2 — CID 166499655

IUPAC9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]
SMILESFC(F)OC1=CC(C(F)(F)F)=CN2CC3(CCCOc4c(Cl)cccc43)N=C12
InChIInChI=1S/C18H14ClF5N2O2/c19-12-4-1-3-11-14(12)27-6-2-5-17(11)9-26-8-10(18(22,23)24)7-13(15(26)25-17)28-16(20)21/h1,3-4,7-8,16H,2,5-6,9H2
InChIKeyNXBJQEGKLQNJGG-UHFFFAOYSA-N
MW420.77 g/mol
LogP5.00
Rot. Bonds2

About 9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]

9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] (PubChem CID 166499655) has the molecular formula C18H14ClF5N2O2 and a molecular weight of 420.77 g/mol. Its IUPAC name is 9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine].

Molecular Properties

Compound Name9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]
PubChem CID166499655
Molecular FormulaC18H14ClF5N2O2
Molecular Weight420.77 g/mol
Exact Mass420.07
IUPAC Name9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]
SMILESFC(F)OC1=CC(C(F)(F)F)=CN2CC3(CCCOc4c(Cl)cccc43)N=C12
InChIInChI=1S/C18H14ClF5N2O2/c19-12-4-1-3-11-14(12)27-6-2-5-17(11)9-26-8-10(18(22,23)24)7-13(15(26)25-17)28-16(20)21/h1,3-4,7-8,16H,2,5-6,9H2
InChIKeyNXBJQEGKLQNJGG-UHFFFAOYSA-N
XLogP5.00
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.77
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]?
The IUPAC name of 9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] (CID 166499655) is 9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine].
What is the SMILES notation for 9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]?
The canonical SMILES for 9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] is FC(F)OC1=CC(C(F)(F)F)=CN2CC3(CCCOc4c(Cl)cccc43)N=C12.
What is the InChIKey of 9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]?
The InChIKey is NXBJQEGKLQNJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF5N2O2/c19-12-4-1-3-11-14(12)27-6-2-5-17(11)9-26-8-10(18(22,23)24)7-13(15(26)25-17)28-16(20)21/h1,3-4,7-8,16H,2,5-6,9H2.
What are the key properties of 9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]?
9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] has a molecular weight of 420.77 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] is sourced from PubChem (CID 166499655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).