2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide

C27H27FN4O2 — CID 59322939

IUPAC2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)n(C2CCN([C@@H]3Cc4ccc(F)c5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C27H27FN4O2/c1-29-25(33)16-31-22-7-2-3-8-23(22)32(27(31)34)18-11-13-30(14-12-18)24-15-17-9-10-21(28)19-5-4-6-20(24)26(17)19/h2-10,18,24H,11-16H2,1H3,(H,29,33)/t24-/m1/s1
InChIKeyMYOMNBLZFMMILV-XMMPIXPASA-N
MW458.54 g/mol
LogP3.78
Rot. Bonds4

About 2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide

2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide (PubChem CID 59322939) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide
PubChem CID59322939
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)n(C2CCN([C@@H]3Cc4ccc(F)c5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C27H27FN4O2/c1-29-25(33)16-31-22-7-2-3-8-23(22)32(27(31)34)18-11-13-30(14-12-18)24-15-17-9-10-21(28)19-5-4-6-20(24)26(17)19/h2-10,18,24H,11-16H2,1H3,(H,29,33)/t24-/m1/s1
InChIKeyMYOMNBLZFMMILV-XMMPIXPASA-N
XLogP3.78
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide (CID 59322939) is 2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide is CNC(=O)Cn1c(=O)n(C2CCN([C@@H]3Cc4ccc(F)c5cccc3c45)CC2)c2ccccc21.
What is the InChIKey of 2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
The InChIKey is MYOMNBLZFMMILV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-29-25(33)16-31-22-7-2-3-8-23(22)32(27(31)34)18-11-13-30(14-12-18)24-15-17-9-10-21(28)19-5-4-6-20(24)26(17)19/h2-10,18,24H,11-16H2,1H3,(H,29,33)/t24-/m1/s1.
What are the key properties of 2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide has a molecular weight of 458.54 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(1R)-5-fluoro-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 59322939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).