3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole

C20H17ClF2N4O2 — CID 142423810

IUPAC3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(Cc2nc3cnc4ccc(Cl)cc4c3n2[C@H]2CCOCC2(F)F)no1
InChIInChI=1S/C20H17ClF2N4O2/c1-11-6-13(26-29-11)8-18-25-16-9-24-15-3-2-12(21)7-14(15)19(16)27(18)17-4-5-28-10-20(17,22)23/h2-3,6-7,9,17H,4-5,8,10H2,1H3/t17-/m0/s1
InChIKeyYDUTZRUUPJSWMS-KRWDZBQOSA-N
MW418.83 g/mol
LogP4.72
Rot. Bonds3

About 3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole

3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 142423810) has the molecular formula C20H17ClF2N4O2 and a molecular weight of 418.83 g/mol. Its IUPAC name is 3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID142423810
Molecular FormulaC20H17ClF2N4O2
Molecular Weight418.83 g/mol
Exact Mass418.10
IUPAC Name3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(Cc2nc3cnc4ccc(Cl)cc4c3n2[C@H]2CCOCC2(F)F)no1
InChIInChI=1S/C20H17ClF2N4O2/c1-11-6-13(26-29-11)8-18-25-16-9-24-15-3-2-12(21)7-14(15)19(16)27(18)17-4-5-28-10-20(17,22)23/h2-3,6-7,9,17H,4-5,8,10H2,1H3/t17-/m0/s1
InChIKeyYDUTZRUUPJSWMS-KRWDZBQOSA-N
XLogP4.72
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole (CID 142423810) is 3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole is Cc1cc(Cc2nc3cnc4ccc(Cl)cc4c3n2[C@H]2CCOCC2(F)F)no1.
What is the InChIKey of 3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is YDUTZRUUPJSWMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17ClF2N4O2/c1-11-6-13(26-29-11)8-18-25-16-9-24-15-3-2-12(21)7-14(15)19(16)27(18)17-4-5-28-10-20(17,22)23/h2-3,6-7,9,17H,4-5,8,10H2,1H3/t17-/m0/s1.
What are the key properties of 3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole?
3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 418.83 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 142423810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).