4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one

C34H28FN3O2 — CID 156672301

IUPAC4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one
SMILESCC(C)c1cccc(C(C)C)c1-n1c(C2=CCC(=O)c3c2oc2nc4ccc(F)cc4cc32)nc2ccccc21
InChIInChI=1S/C34H28FN3O2/c1-18(2)22-8-7-9-23(19(3)4)31(22)38-28-11-6-5-10-27(28)36-33(38)24-13-15-29(39)30-25-17-20-16-21(35)12-14-26(20)37-34(25)40-32(24)30/h5-14,16-19H,15H2,1-4H3
InChIKeyUEGZQNHJBYAVPV-UHFFFAOYSA-N
MW529.62 g/mol
LogP8.72
Rot. Bonds4

About 4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one

4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one (PubChem CID 156672301) has the molecular formula C34H28FN3O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is 4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one.

Molecular Properties

Compound Name4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one
PubChem CID156672301
Molecular FormulaC34H28FN3O2
Molecular Weight529.62 g/mol
Exact Mass529.22
IUPAC Name4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one
SMILESCC(C)c1cccc(C(C)C)c1-n1c(C2=CCC(=O)c3c2oc2nc4ccc(F)cc4cc32)nc2ccccc21
InChIInChI=1S/C34H28FN3O2/c1-18(2)22-8-7-9-23(19(3)4)31(22)38-28-11-6-5-10-27(28)36-33(38)24-13-15-29(39)30-25-17-20-16-21(35)12-14-26(20)37-34(25)40-32(24)30/h5-14,16-19H,15H2,1-4H3
InChIKeyUEGZQNHJBYAVPV-UHFFFAOYSA-N
XLogP8.72
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(6H-benzo[e]benzo[4,5]imidazo[1,2-c][1,3]oxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 71509544
5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71509682
5-(11-fluoro-6-((3-fluoroazetidin-1-yl)methyl)pyrido[3',2':4,5]pyrimido[1,6-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)furo[2,3-b]pyridine-3-carboxamide
CID 86303249
6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-[(3R)-1-(1-methylbenzimidazol-2-yl)piperidin-3-yl]-1-benzofuran-3-carboxamide
CID 117813766
6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-[(3S)-1-(1-methylbenzimidazol-2-yl)piperidin-3-yl]-1-benzofuran-3-carboxamide
CID 117813767
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
CID 118533411
6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 118595519
6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-[1-(1-methylbenzimidazol-2-yl)piperidin-3-yl]-1-benzofuran-3-carboxamide
CID 123228305
16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide
CID 134405334
3-(4-fluorophenyl)-2-methyl-N-[4-(5-methyl-4-propanoylfuran-2-yl)phenyl]benzimidazole-5-carboxamide
CID 143869000
5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide
CID 144548273
5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 144679824

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one?
The IUPAC name of 4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one (CID 156672301) is 4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one.
What is the SMILES notation for 4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one?
The canonical SMILES for 4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one is CC(C)c1cccc(C(C)C)c1-n1c(C2=CCC(=O)c3c2oc2nc4ccc(F)cc4cc32)nc2ccccc21.
What is the InChIKey of 4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one?
The InChIKey is UEGZQNHJBYAVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN3O2/c1-18(2)22-8-7-9-23(19(3)4)31(22)38-28-11-6-5-10-27(28)36-33(38)24-13-15-29(39)30-25-17-20-16-21(35)12-14-26(20)37-34(25)40-32(24)30/h5-14,16-19H,15H2,1-4H3.
What are the key properties of 4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one?
4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one has a molecular weight of 529.62 g/mol, XLogP of 8.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-2H-[1]benzofuro[2,3-b]quinolin-1-one is sourced from PubChem (CID 156672301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).