2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

C33H25FN6O2 — CID 172772744

IUPAC2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1coc(-c2cc(CCCc3nc4ccccc4[nH]3)c3cc4ccccc4nc3c2)n1
InChIInChI=1S/C33H25FN6O2/c34-24-9-6-14-35-29(24)18-36-32(41)30-19-42-33(40-30)22-15-20(8-5-13-31-38-26-11-3-4-12-27(26)39-31)23-16-21-7-1-2-10-25(21)37-28(23)17-22/h1-4,6-7,9-12,14-17,19H,5,8,13,18H2,(H,36,41)(H,38,39)
InChIKeyNEJHAZCDNXXRPG-UHFFFAOYSA-N
MW556.60 g/mol
LogP6.56
Rot. Bonds8

About 2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 172772744) has the molecular formula C33H25FN6O2 and a molecular weight of 556.60 g/mol. Its IUPAC name is 2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID172772744
Molecular FormulaC33H25FN6O2
Molecular Weight556.60 g/mol
Exact Mass556.20
IUPAC Name2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1coc(-c2cc(CCCc3nc4ccccc4[nH]3)c3cc4ccccc4nc3c2)n1
InChIInChI=1S/C33H25FN6O2/c34-24-9-6-14-35-29(24)18-36-32(41)30-19-42-33(40-30)22-15-20(8-5-13-31-38-26-11-3-4-12-27(26)39-31)23-16-21-7-1-2-10-25(21)37-28(23)17-22/h1-4,6-7,9-12,14-17,19H,5,8,13,18H2,(H,36,41)(H,38,39)
InChIKeyNEJHAZCDNXXRPG-UHFFFAOYSA-N
XLogP6.56
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (CID 172772744) is 2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1F)c1coc(-c2cc(CCCc3nc4ccccc4[nH]3)c3cc4ccccc4nc3c2)n1.
What is the InChIKey of 2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is NEJHAZCDNXXRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN6O2/c34-24-9-6-14-35-29(24)18-36-32(41)30-19-42-33(40-30)22-15-20(8-5-13-31-38-26-11-3-4-12-27(26)39-31)23-16-21-7-1-2-10-25(21)37-28(23)17-22/h1-4,6-7,9-12,14-17,19H,5,8,13,18H2,(H,36,41)(H,38,39).
What are the key properties of 2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 556.60 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1H-benzimidazol-2-yl)propyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 172772744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).