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

C18H13ClF6N2O2 — CID 166499636

IUPAC(5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]
SMILESFc1c(Cl)ccc2c1COCC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1
InChIInChI=1S/C18H13ClF6N2O2/c19-12-2-1-11-10(14(12)20)7-28-4-3-17(11)8-27-6-9(18(23,24)25)5-13(15(27)26-17)29-16(21)22/h1-2,5-6,16H,3-4,7-8H2/t17-/m1/s1
InChIKeyBDTXYCDURGFMPH-QGZVFWFLSA-N
MW438.76 g/mol
LogP4.89
Rot. Bonds2

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

(5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] (PubChem CID 166499636) has the molecular formula C18H13ClF6N2O2 and a molecular weight of 438.76 g/mol. Its IUPAC name is (5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine].

Molecular Properties

Compound Name(5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]
PubChem CID166499636
Molecular FormulaC18H13ClF6N2O2
Molecular Weight438.76 g/mol
Exact Mass438.06
IUPAC Name(5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]
SMILESFc1c(Cl)ccc2c1COCC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1
InChIInChI=1S/C18H13ClF6N2O2/c19-12-2-1-11-10(14(12)20)7-28-4-3-17(11)8-27-6-9(18(23,24)25)5-13(15(27)26-17)29-16(21)22/h1-2,5-6,16H,3-4,7-8H2/t17-/m1/s1
InChIKeyBDTXYCDURGFMPH-QGZVFWFLSA-N
XLogP4.89
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.76
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]?
The IUPAC name of (5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] (CID 166499636) is (5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine].
What is the SMILES notation for (5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]?
The canonical SMILES for (5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] is Fc1c(Cl)ccc2c1COCC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1.
What is the InChIKey of (5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]?
The InChIKey is BDTXYCDURGFMPH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H13ClF6N2O2/c19-12-2-1-11-10(14(12)20)7-28-4-3-17(11)8-27-6-9(18(23,24)25)5-13(15(27)26-17)29-16(21)22/h1-2,5-6,16H,3-4,7-8H2/t17-/m1/s1.
What are the key properties of (5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine]?
(5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] has a molecular weight of 438.76 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-chloro-8'-(difluoromethoxy)-9-fluoro-6'-(trifluoromethyl)spiro[3,4-dihydro-1H-2-benzoxepine-5,2'-3H-imidazo[1,2-a]pyridine] is sourced from PubChem (CID 166499636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).