2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole

C29H27FN4 — CID 67684418

IUPAC2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole
SMILESCCC(C)c1nc2c([nH]1)CCc1c-2ccc2cc(-c3ccc(-c4cnc(C)[nH]4)c(F)c3)ccc12
InChIInChI=1S/C29H27FN4/c1-4-16(2)29-33-26-12-11-22-21-8-5-18(13-20(21)7-9-23(22)28(26)34-29)19-6-10-24(25(30)14-19)27-15-31-17(3)32-27/h5-10,13-16H,4,11-12H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyINISDIACNYJVPM-UHFFFAOYSA-N
MW450.56 g/mol
LogP7.35
Rot. Bonds4

About 2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole

2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole (PubChem CID 67684418) has the molecular formula C29H27FN4 and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole.

Molecular Properties

Compound Name2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole
PubChem CID67684418
Molecular FormulaC29H27FN4
Molecular Weight450.56 g/mol
Exact Mass450.22
IUPAC Name2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole
SMILESCCC(C)c1nc2c([nH]1)CCc1c-2ccc2cc(-c3ccc(-c4cnc(C)[nH]4)c(F)c3)ccc12
InChIInChI=1S/C29H27FN4/c1-4-16(2)29-33-26-12-11-22-21-8-5-18(13-20(21)7-9-23(22)28(26)34-29)19-6-10-24(25(30)14-19)27-15-31-17(3)32-27/h5-10,13-16H,4,11-12H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyINISDIACNYJVPM-UHFFFAOYSA-N
XLogP7.35
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole?
The IUPAC name of 2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole (CID 67684418) is 2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole.
What is the SMILES notation for 2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole?
The canonical SMILES for 2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole is CCC(C)c1nc2c([nH]1)CCc1c-2ccc2cc(-c3ccc(-c4cnc(C)[nH]4)c(F)c3)ccc12.
What is the InChIKey of 2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole?
The InChIKey is INISDIACNYJVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4/c1-4-16(2)29-33-26-12-11-22-21-8-5-18(13-20(21)7-9-23(22)28(26)34-29)19-6-10-24(25(30)14-19)27-15-31-17(3)32-27/h5-10,13-16H,4,11-12H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole?
2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole has a molecular weight of 450.56 g/mol, XLogP of 7.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazole is sourced from PubChem (CID 67684418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).