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

C24H20F2N6O4 — CID 50831727

IUPACN-(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
SMILESCCc1noc(Cn2cnc3c4cc(OC)ccc4n(CC(=O)Nc4ccc(F)cc4F)c3c2=O)n1
InChIInChI=1S/C24H20F2N6O4/c1-3-19-29-21(36-30-19)11-31-12-27-22-15-9-14(35-2)5-7-18(15)32(23(22)24(31)34)10-20(33)28-17-6-4-13(25)8-16(17)26/h4-9,12H,3,10-11H2,1-2H3,(H,28,33)
InChIKeyKFKMAVFXYZTNMB-UHFFFAOYSA-N
MW494.46 g/mol
LogP3.27
Rot. Bonds7

About 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

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 (PubChem CID 50831727) has the molecular formula C24H20F2N6O4 and a molecular weight of 494.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID50831727
Molecular FormulaC24H20F2N6O4
Molecular Weight494.46 g/mol
Exact Mass494.15
IUPAC NameN-(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
SMILESCCc1noc(Cn2cnc3c4cc(OC)ccc4n(CC(=O)Nc4ccc(F)cc4F)c3c2=O)n1
InChIInChI=1S/C24H20F2N6O4/c1-3-19-29-21(36-30-19)11-31-12-27-22-15-9-14(35-2)5-7-18(15)32(23(22)24(31)34)10-20(33)28-17-6-4-13(25)8-16(17)26/h4-9,12H,3,10-11H2,1-2H3,(H,28,33)
InChIKeyKFKMAVFXYZTNMB-UHFFFAOYSA-N
XLogP3.27
TPSA117.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
methyl 2-[[2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetyl]amino]benzoate
CID 50830378
N-(3-chloro-2-methylphenyl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50832053
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
N-(2,3-dimethylphenyl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830579
2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50832054
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
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
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
2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 50831857
N-(2-ethoxyphenyl)-2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830493
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830597

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1noc(Cn2cnc3c4cc(OC)ccc4n(CC(=O)Nc4ccc(F)cc4F)c3c2=O)n1.
What is the InChIKey of 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?
The InChIKey is KFKMAVFXYZTNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O4/c1-3-19-29-21(36-30-19)11-31-12-27-22-15-9-14(35-2)5-7-18(15)32(23(22)24(31)34)10-20(33)28-17-6-4-13(25)8-16(17)26/h4-9,12H,3,10-11H2,1-2H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 494.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50831727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).