N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide

C26H21FN4O2 — CID 53026088

IUPACN-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
SMILESO=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)NCc1ccccc1
InChIInChI=1S/C26H21FN4O2/c27-20-11-12-22-21(13-20)24-25(26(33)30(17-29-24)15-19-9-5-2-6-10-19)31(22)16-23(32)28-14-18-7-3-1-4-8-18/h1-13,17H,14-16H2,(H,28,32)
InChIKeyYQAFRRLSDDMDSH-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.86
Rot. Bonds6

About N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide

N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide (PubChem CID 53026088) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
PubChem CID53026088
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC NameN-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
SMILESO=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)NCc1ccccc1
InChIInChI=1S/C26H21FN4O2/c27-20-11-12-22-21(13-20)24-25(26(33)30(17-29-24)15-19-9-5-2-6-10-19)31(22)16-23(32)28-14-18-7-3-1-4-8-18/h1-13,17H,14-16H2,(H,28,32)
InChIKeyYQAFRRLSDDMDSH-UHFFFAOYSA-N
XLogP3.86
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53026122
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide
CID 53026114
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
5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026464
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53025966
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylbutyl)acetamide
CID 53026205
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-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide
CID 27371851
2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53026273
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide
CID 53026186
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53026236
3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026370

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide?
The IUPAC name of N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide (CID 53026088) is N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide?
The canonical SMILES for N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide is O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide?
The InChIKey is YQAFRRLSDDMDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2/c27-20-11-12-22-21(13-20)24-25(26(33)30(17-29-24)15-19-9-5-2-6-10-19)31(22)16-23(32)28-14-18-7-3-1-4-8-18/h1-13,17H,14-16H2,(H,28,32).
What are the key properties of N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide?
N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide has a molecular weight of 440.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide is sourced from PubChem (CID 53026088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).