3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde

C46H28F2N6O2 — CID 159172326

IUPAC3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde
SMILESO=Cc1cccc(-c2ccc3ncc4ncn(-c5ccccc5F)c4c3c2)c1.O=Cc1cccc(-c2ccc3ncc4ncn(-c5ccccc5F)c4c3c2)c1
InChIInChI=1S/2C23H14FN3O/c2*24-19-6-1-2-7-22(19)27-14-26-21-12-25-20-9-8-17(11-18(20)23(21)27)16-5-3-4-15(10-16)13-28/h2*1-14H
InChIKeyKLVRCPSSKBPEDO-UHFFFAOYSA-N
MW734.77 g/mol
LogP10.38
Rot. Bonds6

About 3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde

3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde (PubChem CID 159172326) has the molecular formula C46H28F2N6O2 and a molecular weight of 734.77 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde
PubChem CID159172326
Molecular FormulaC46H28F2N6O2
Molecular Weight734.77 g/mol
Exact Mass734.22
IUPAC Name3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde
SMILESO=Cc1cccc(-c2ccc3ncc4ncn(-c5ccccc5F)c4c3c2)c1.O=Cc1cccc(-c2ccc3ncc4ncn(-c5ccccc5F)c4c3c2)c1
InChIInChI=1S/2C23H14FN3O/c2*24-19-6-1-2-7-22(19)27-14-26-21-12-25-20-9-8-17(11-18(20)23(21)27)16-5-3-4-15(10-16)13-28/h2*1-14H
InChIKeyKLVRCPSSKBPEDO-UHFFFAOYSA-N
XLogP10.38
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.77
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-8-pyridin-3-ylimidazo[4,5-c]quinoline
CID 158039592
1-(2-fluorophenyl)-8-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-c]quinoline
CID 11328446
1-(2-fluorophenyl)-8-(2,3,4-trimethoxyphenyl)imidazo[4,5-c]quinoline
CID 11224139
2-[2-(8-phenylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
CID 10361421
2-[2-(8-phenylimidazo[4,5-c]quinolin-1-yl)phenyl]-1-phosphanylethanimine
CID 142830757
8-chloro-1-(2-chlorophenyl)imidazo[4,5-c]quinoline
CID 10448328
(NE)-N-[2-[2-(8-phenylimidazo[4,5-c]quinolin-1-yl)phenyl]-1-phosphanylethylidene]hydroxylamine
CID 142830737
3-(1-methylbenzimidazol-5-yl)benzaldehyde
CID 59474450
2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde
CID 87471236
[4-(3-formylphenyl)phenyl]boronic acid
CID 23005401
8-chloro-1-(3-methylphenyl)imidazo[4,5-c]quinoline
CID 175243886
2-(3-formylphenyl)benzaldehyde
CID 57186210

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde?
The IUPAC name of 3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde (CID 159172326) is 3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde.
What is the SMILES notation for 3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde?
The canonical SMILES for 3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde is O=Cc1cccc(-c2ccc3ncc4ncn(-c5ccccc5F)c4c3c2)c1.O=Cc1cccc(-c2ccc3ncc4ncn(-c5ccccc5F)c4c3c2)c1.
What is the InChIKey of 3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde?
The InChIKey is KLVRCPSSKBPEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H14FN3O/c2*24-19-6-1-2-7-22(19)27-14-26-21-12-25-20-9-8-17(11-18(20)23(21)27)16-5-3-4-15(10-16)13-28/h2*1-14H.
What are the key properties of 3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde?
3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde has a molecular weight of 734.77 g/mol, XLogP of 10.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde is sourced from PubChem (CID 159172326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).