N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide

C25H23FN6O3 — CID 50831729

IUPACN-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide
SMILESCCCc1noc(Cn2cnc3c4cc(F)ccc4n(CC(=O)NCc4ccccc4)c3c2=O)n1
InChIInChI=1S/C25H23FN6O3/c1-2-6-20-29-22(35-30-20)14-31-15-28-23-18-11-17(26)9-10-19(18)32(24(23)25(31)34)13-21(33)27-12-16-7-4-3-5-8-16/h3-5,7-11,15H,2,6,12-14H2,1H3,(H,27,33)
InChIKeyHZQKNUFIRSPBAX-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.19
Rot. Bonds8

About N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide

N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide (PubChem CID 50831729) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide
PubChem CID50831729
Molecular FormulaC25H23FN6O3
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC NameN-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide
SMILESCCCc1noc(Cn2cnc3c4cc(F)ccc4n(CC(=O)NCc4ccccc4)c3c2=O)n1
InChIInChI=1S/C25H23FN6O3/c1-2-6-20-29-22(35-30-20)14-31-15-28-23-18-11-17(26)9-10-19(18)32(24(23)25(31)34)13-21(33)27-12-16-7-4-3-5-8-16/h3-5,7-11,15H,2,6,12-14H2,1H3,(H,27,33)
InChIKeyHZQKNUFIRSPBAX-UHFFFAOYSA-N
XLogP3.19
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
CID 53026088
N-benzyl-2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830621
2-[8-methyl-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]-N-phenylacetamide
CID 50831931
N-(3-ethylphenyl)-2-[8-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50831962
2-[4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50830544
2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 92896368
N-(2-ethoxyphenyl)-2-[4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide
CID 50830602
N-(2,4-dimethylphenyl)-2-[8-methyl-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide
CID 50832055
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53026122
N-(3-chlorophenyl)-2-[8-methyl-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide
CID 50831880
N-(2,4-difluorophenyl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50831727
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide
CID 53026114

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide?
The IUPAC name of N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide (CID 50831729) is N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide?
The canonical SMILES for N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide is CCCc1noc(Cn2cnc3c4cc(F)ccc4n(CC(=O)NCc4ccccc4)c3c2=O)n1.
What is the InChIKey of N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide?
The InChIKey is HZQKNUFIRSPBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-2-6-20-29-22(35-30-20)14-31-15-28-23-18-11-17(26)9-10-19(18)32(24(23)25(31)34)13-21(33)27-12-16-7-4-3-5-8-16/h3-5,7-11,15H,2,6,12-14H2,1H3,(H,27,33).
What are the key properties of N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide?
N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide has a molecular weight of 474.50 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide is sourced from PubChem (CID 50831729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).