6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one

C29H28FN9O2 — CID 177184519

IUPAC6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CC6(COC6)C5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1
InChIInChI=1S/C29H28FN9O2/c1-34-16-31-10-25(34)27-33-21-7-19(17-9-32-35(2)11-17)20(30)8-22(21)39(27)18-5-23-26(37(4)28(40)36(23)3)24(6-18)38-12-29(13-38)14-41-15-29/h5-11,16H,12-15H2,1-4H3
InChIKeyFSOSENBBPWCFGL-UHFFFAOYSA-N
MW553.60 g/mol
LogP2.99
Rot. Bonds4

About 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one (PubChem CID 177184519) has the molecular formula C29H28FN9O2 and a molecular weight of 553.60 g/mol. Its IUPAC name is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one.

Molecular Properties

Compound Name6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one
PubChem CID177184519
Molecular FormulaC29H28FN9O2
Molecular Weight553.60 g/mol
Exact Mass553.23
IUPAC Name6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CC6(COC6)C5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1
InChIInChI=1S/C29H28FN9O2/c1-34-16-31-10-25(34)27-33-21-7-19(17-9-32-35(2)11-17)20(30)8-22(21)39(27)18-5-23-26(37(4)28(40)36(23)3)24(6-18)38-12-29(13-38)14-41-15-29/h5-11,16H,12-15H2,1-4H3
InChIKeyFSOSENBBPWCFGL-UHFFFAOYSA-N
XLogP2.99
TPSA92.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one?
The IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one (CID 177184519) is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one.
What is the SMILES notation for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one?
The canonical SMILES for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one is Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CC6(COC6)C5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1.
What is the InChIKey of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one?
The InChIKey is FSOSENBBPWCFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN9O2/c1-34-16-31-10-25(34)27-33-21-7-19(17-9-32-35(2)11-17)20(30)8-22(21)39(27)18-5-23-26(37(4)28(40)36(23)3)24(6-18)38-12-29(13-38)14-41-15-29/h5-11,16H,12-15H2,1-4H3.
What are the key properties of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one?
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one has a molecular weight of 553.60 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one is sourced from PubChem (CID 177184519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).