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

C18H14F6N2O2 — CID 166499582

IUPAC(5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]
SMILESFc1cccc2c1OCCC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1
InChIInChI=1S/C18H14F6N2O2/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/t17-/m1/s1
InChIKeySDCRXLYLYUVJTB-QGZVFWFLSA-N
MW404.31 g/mol
LogP4.49
Rot. Bonds2

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

(5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] (PubChem CID 166499582) has the molecular formula C18H14F6N2O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is (5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine].

Molecular Properties

Compound Name(5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]
PubChem CID166499582
Molecular FormulaC18H14F6N2O2
Molecular Weight404.31 g/mol
Exact Mass404.10
IUPAC Name(5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]
SMILESFc1cccc2c1OCCC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1
InChIInChI=1S/C18H14F6N2O2/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/t17-/m1/s1
InChIKeySDCRXLYLYUVJTB-QGZVFWFLSA-N
XLogP4.49
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

8'-(difluoromethoxy)-6',8-bis(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]
CID 166499555
(4S)-8'-(difluoromethoxy)-7-(difluoromethylsulfanyl)-8-fluoro-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]
CID 166499626
8-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]
CID 166499852
(4R)-8'-(difluoromethoxy)-8-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisochromene-4,2'-3H-imidazo[1,2-a]pyridine]
CID 166499633
8'-(difluoromethoxy)-3,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]
CID 166499648
1',7'-dichloro-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-6H-isoquinoline]
CID 176697409
(3S)-7-bromo-8'-(difluoromethoxy)-3,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]
CID 174231636
(4S)-7-bromo-8'-chloro-8-fluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]
CID 166499830
[9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine
CID 82251173
8-fluoro-N,4-dimethyl-2,3-dihydrochromen-4-amine
CID 82606226
1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopentan-1-amine
CID 117381226
2-(difluoromethoxy)-1-fluoro-3-[2-(trifluoromethyl)phenyl]benzene
CID 118814732

Frequently Asked Questions

What is the IUPAC name of (5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]?
The IUPAC name of (5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] (CID 166499582) is (5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine].
What is the SMILES notation for (5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]?
The canonical SMILES for (5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] is Fc1cccc2c1OCCC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1.
What is the InChIKey of (5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]?
The InChIKey is SDCRXLYLYUVJTB-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14F6N2O2/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/t17-/m1/s1.
What are the key properties of (5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]?
(5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] has a molecular weight of 404.31 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-2H-1-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] is sourced from PubChem (CID 166499582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).