N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide

C37H37FN6O3 — CID 127052309

IUPACN-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c3c(cccc13)C(=O)N(CCCCN1CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC1)C2=O
InChIInChI=1S/C37H37FN6O3/c1-24(45)39-31-16-15-30-34-28(31)7-6-8-29(34)35(46)43(36(30)47)20-5-4-19-42-21-17-27(18-22-42)40-37-41-32-9-2-3-10-33(32)44(37)23-25-11-13-26(38)14-12-25/h2-3,6-16,27H,4-5,17-23H2,1H3,(H,39,45)(H,40,41)
InChIKeyWCNVCGGOZIHRLK-UHFFFAOYSA-N
MW632.74 g/mol
LogP6.29
Rot. Bonds10

About N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide

N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide (PubChem CID 127052309) has the molecular formula C37H37FN6O3 and a molecular weight of 632.74 g/mol. Its IUPAC name is N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide
PubChem CID127052309
Molecular FormulaC37H37FN6O3
Molecular Weight632.74 g/mol
Exact Mass632.29
IUPAC NameN-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c3c(cccc13)C(=O)N(CCCCN1CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC1)C2=O
InChIInChI=1S/C37H37FN6O3/c1-24(45)39-31-16-15-30-34-28(31)7-6-8-29(34)35(46)43(36(30)47)20-5-4-19-42-21-17-27(18-22-42)40-37-41-32-9-2-3-10-33(32)44(37)23-25-11-13-26(38)14-12-25/h2-3,6-16,27H,4-5,17-23H2,1H3,(H,39,45)(H,40,41)
InChIKeyWCNVCGGOZIHRLK-UHFFFAOYSA-N
XLogP6.29
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide?
The IUPAC name of N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide (CID 127052309) is N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide.
What is the SMILES notation for N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide?
The canonical SMILES for N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide is CC(=O)Nc1ccc2c3c(cccc13)C(=O)N(CCCCN1CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC1)C2=O.
What is the InChIKey of N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide?
The InChIKey is WCNVCGGOZIHRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O3/c1-24(45)39-31-16-15-30-34-28(31)7-6-8-29(34)35(46)43(36(30)47)20-5-4-19-42-21-17-27(18-22-42)40-37-41-32-9-2-3-10-33(32)44(37)23-25-11-13-26(38)14-12-25/h2-3,6-16,27H,4-5,17-23H2,1H3,(H,39,45)(H,40,41).
What are the key properties of N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide?
N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide has a molecular weight of 632.74 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide is sourced from PubChem (CID 127052309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).