6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one

C31H30FN7O2 — CID 177184572

IUPAC6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
SMILESCn1cncc1-c1nc2cc(-c3ccc(N)cc3)c(F)cc2n1-c1cc(C2CCOCC2)c2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C31H30FN7O2/c1-36-17-34-16-28(36)30-35-25-14-22(18-4-6-20(33)7-5-18)24(32)15-26(25)39(30)21-12-23(19-8-10-41-11-9-19)29-27(13-21)37(2)31(40)38(29)3/h4-7,12-17,19H,8-11,33H2,1-3H3
InChIKeyXHQWVVZBPDTAQY-UHFFFAOYSA-N
MW551.63 g/mol
LogP4.90
Rot. Bonds4

About 6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one

6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (PubChem CID 177184572) has the molecular formula C31H30FN7O2 and a molecular weight of 551.63 g/mol. Its IUPAC name is 6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.

Molecular Properties

Compound Name6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
PubChem CID177184572
Molecular FormulaC31H30FN7O2
Molecular Weight551.63 g/mol
Exact Mass551.24
IUPAC Name6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
SMILESCn1cncc1-c1nc2cc(-c3ccc(N)cc3)c(F)cc2n1-c1cc(C2CCOCC2)c2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C31H30FN7O2/c1-36-17-34-16-28(36)30-35-25-14-22(18-4-6-20(33)7-5-18)24(32)15-26(25)39(30)21-12-23(19-8-10-41-11-9-19)29-27(13-21)37(2)31(40)38(29)3/h4-7,12-17,19H,8-11,33H2,1-3H3
InChIKeyXHQWVVZBPDTAQY-UHFFFAOYSA-N
XLogP4.90
TPSA97.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
The IUPAC name of 6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (CID 177184572) is 6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.
What is the SMILES notation for 6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
The canonical SMILES for 6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is Cn1cncc1-c1nc2cc(-c3ccc(N)cc3)c(F)cc2n1-c1cc(C2CCOCC2)c2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
The InChIKey is XHQWVVZBPDTAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O2/c1-36-17-34-16-28(36)30-35-25-14-22(18-4-6-20(33)7-5-18)24(32)15-26(25)39(30)21-12-23(19-8-10-41-11-9-19)29-27(13-21)37(2)31(40)38(29)3/h4-7,12-17,19H,8-11,33H2,1-3H3.
What are the key properties of 6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one has a molecular weight of 551.63 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is sourced from PubChem (CID 177184572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).