2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide

C32H23FN6O2 — CID 172766269

IUPAC2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide
SMILESO=C(NCc1ncccc1F)c1cnc(-c2cc(CCc3nc4ccccc4[nH]3)c3cc4ccccc4nc3c2)o1
InChIInChI=1S/C32H23FN6O2/c33-23-7-5-13-34-28(23)17-35-31(40)29-18-36-32(41-29)21-14-19(11-12-30-38-25-9-3-4-10-26(25)39-30)22-15-20-6-1-2-8-24(20)37-27(22)16-21/h1-10,13-16,18H,11-12,17H2,(H,35,40)(H,38,39)
InChIKeyMIVDZFNKOPUXKI-UHFFFAOYSA-N
MW542.57 g/mol
LogP6.17
Rot. Bonds7

About 2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide

2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide (PubChem CID 172766269) has the molecular formula C32H23FN6O2 and a molecular weight of 542.57 g/mol. Its IUPAC name is 2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide
PubChem CID172766269
Molecular FormulaC32H23FN6O2
Molecular Weight542.57 g/mol
Exact Mass542.19
IUPAC Name2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide
SMILESO=C(NCc1ncccc1F)c1cnc(-c2cc(CCc3nc4ccccc4[nH]3)c3cc4ccccc4nc3c2)o1
InChIInChI=1S/C32H23FN6O2/c33-23-7-5-13-34-28(23)17-35-31(40)29-18-36-32(41-29)21-14-19(11-12-30-38-25-9-3-4-10-26(25)39-30)22-15-20-6-1-2-8-24(20)37-27(22)16-21/h1-10,13-16,18H,11-12,17H2,(H,35,40)(H,38,39)
InChIKeyMIVDZFNKOPUXKI-UHFFFAOYSA-N
XLogP6.17
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 56.17
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-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide (CID 172766269) is 2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide is O=C(NCc1ncccc1F)c1cnc(-c2cc(CCc3nc4ccccc4[nH]3)c3cc4ccccc4nc3c2)o1.
What is the InChIKey of 2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide?
The InChIKey is MIVDZFNKOPUXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN6O2/c33-23-7-5-13-34-28(23)17-35-31(40)29-18-36-32(41-29)21-14-19(11-12-30-38-25-9-3-4-10-26(25)39-30)22-15-20-6-1-2-8-24(20)37-27(22)16-21/h1-10,13-16,18H,11-12,17H2,(H,35,40)(H,38,39).
What are the key properties of 2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide?
2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 172766269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).