8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline

C27H26ClF2N3O2 — CID 146316751

IUPAC8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline
SMILESFC1(F)CC(c2nc3cnc4ccc(Cl)cc4c3n2[C@H]2CCO[C@@H](COCc3ccccc3)C2)C1
InChIInChI=1S/C27H26ClF2N3O2/c28-19-6-7-23-22(10-19)25-24(14-31-23)32-26(18-12-27(29,30)13-18)33(25)20-8-9-35-21(11-20)16-34-15-17-4-2-1-3-5-17/h1-7,10,14,18,20-21H,8-9,11-13,15-16H2/t20-,21+/m0/s1
InChIKeySKHNGMYAJPHBDE-LEWJYISDSA-N
MW497.97 g/mol
LogP6.69
Rot. Bonds6

About 8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline

8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline (PubChem CID 146316751) has the molecular formula C27H26ClF2N3O2 and a molecular weight of 497.97 g/mol. Its IUPAC name is 8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline
PubChem CID146316751
Molecular FormulaC27H26ClF2N3O2
Molecular Weight497.97 g/mol
Exact Mass497.17
IUPAC Name8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline
SMILESFC1(F)CC(c2nc3cnc4ccc(Cl)cc4c3n2[C@H]2CCO[C@@H](COCc3ccccc3)C2)C1
InChIInChI=1S/C27H26ClF2N3O2/c28-19-6-7-23-22(10-19)25-24(14-31-23)32-26(18-12-27(29,30)13-18)33(25)20-8-9-35-21(11-20)16-34-15-17-4-2-1-3-5-17/h1-7,10,14,18,20-21H,8-9,11-13,15-16H2/t20-,21+/m0/s1
InChIKeySKHNGMYAJPHBDE-LEWJYISDSA-N
XLogP6.69
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.97
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline
CID 142423653
2-methyl-1-[2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline
CID 126666622
[(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate
CID 162479693
2-[(2R,4S)-4-[8-chloro-2-[(3R)-oxolan-3-yl]imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]acetonitrile
CID 142423736
2-[4-(8-chloro-2-methylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile
CID 142423887
[(2S)-4-[8-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
CID 126712399
2-[(2R,4S)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile
CID 142423799
N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide
CID 175009681
2-(3-fluoro-3-methylcyclobutyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 162679702
2-[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetonitrile
CID 126666563
3-[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-2-methylpropanenitrile
CID 142423982
8-chloro-1-[(2R)-2-methyloxan-4-yl]-2-[(5-methyl-2-pyridinyl)methyl]imidazo[4,5-c]quinoline
CID 126712298

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline?
The IUPAC name of 8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline (CID 146316751) is 8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline.
What is the SMILES notation for 8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline?
The canonical SMILES for 8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline is FC1(F)CC(c2nc3cnc4ccc(Cl)cc4c3n2[C@H]2CCO[C@@H](COCc3ccccc3)C2)C1.
What is the InChIKey of 8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline?
The InChIKey is SKHNGMYAJPHBDE-LEWJYISDSA-N. The full InChI is InChI=1S/C27H26ClF2N3O2/c28-19-6-7-23-22(10-19)25-24(14-31-23)32-26(18-12-27(29,30)13-18)33(25)20-8-9-35-21(11-20)16-34-15-17-4-2-1-3-5-17/h1-7,10,14,18,20-21H,8-9,11-13,15-16H2/t20-,21+/m0/s1.
What are the key properties of 8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline?
8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline has a molecular weight of 497.97 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline is sourced from PubChem (CID 146316751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).