3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C24H19ClF2N4O2 — CID 163972668

IUPAC3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(F)(F)c1ccc(-c2ccc3c(c2)CCCN3c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)cn1
InChIInChI=1S/C24H19ClF2N4O2/c1-24(26,27)21-9-5-16(13-28-21)14-4-8-20-15(11-14)3-2-10-31(20)17-6-7-18(19(25)12-17)22-29-23(32)33-30-22/h4-9,11-13H,2-3,10H2,1H3,(H,29,30,32)
InChIKeySRJQOVGDUZRONM-UHFFFAOYSA-N
MW468.89 g/mol
LogP5.94
Rot. Bonds4

About 3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 163972668) has the molecular formula C24H19ClF2N4O2 and a molecular weight of 468.89 g/mol. Its IUPAC name is 3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID163972668
Molecular FormulaC24H19ClF2N4O2
Molecular Weight468.89 g/mol
Exact Mass468.12
IUPAC Name3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(F)(F)c1ccc(-c2ccc3c(c2)CCCN3c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)cn1
InChIInChI=1S/C24H19ClF2N4O2/c1-24(26,27)21-9-5-16(13-28-21)14-4-8-20-15(11-14)3-2-10-31(20)17-6-7-18(19(25)12-17)22-29-23(32)33-30-22/h4-9,11-13H,2-3,10H2,1H3,(H,29,30,32)
InChIKeySRJQOVGDUZRONM-UHFFFAOYSA-N
XLogP5.94
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.89
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 163972668) is 3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is CC(F)(F)c1ccc(-c2ccc3c(c2)CCCN3c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)cn1.
What is the InChIKey of 3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is SRJQOVGDUZRONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N4O2/c1-24(26,27)21-9-5-16(13-28-21)14-4-8-20-15(11-14)3-2-10-31(20)17-6-7-18(19(25)12-17)22-29-23(32)33-30-22/h4-9,11-13H,2-3,10H2,1H3,(H,29,30,32).
What are the key properties of 3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 468.89 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 163972668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).