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

C25H18ClFN4O2 — CID 53026114

IUPAC2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide
SMILESO=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H18ClFN4O2/c26-17-6-9-19(10-7-17)29-22(32)14-31-21-11-8-18(27)12-20(21)23-24(31)25(33)30(15-28-23)13-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H,29,32)
InChIKeyHNVDBJGCOFBDSH-UHFFFAOYSA-N
MW460.90 g/mol
LogP4.83
Rot. Bonds5

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

2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide (PubChem CID 53026114) has the molecular formula C25H18ClFN4O2 and a molecular weight of 460.90 g/mol. Its IUPAC name is 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide
PubChem CID53026114
Molecular FormulaC25H18ClFN4O2
Molecular Weight460.90 g/mol
Exact Mass460.11
IUPAC Name2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide
SMILESO=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H18ClFN4O2/c26-17-6-9-19(10-7-17)29-22(32)14-31-21-11-8-18(27)12-20(21)23-24(31)25(33)30(15-28-23)13-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H,29,32)
InChIKeyHNVDBJGCOFBDSH-UHFFFAOYSA-N
XLogP4.83
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
CID 53026088
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53026236
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide
CID 53026186
5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026464
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53026122
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 27444693
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-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylbutyl)acetamide
CID 53026205
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
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 53025985
N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide
CID 26581077
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 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide (CID 53026114) is 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide is O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide?
The InChIKey is HNVDBJGCOFBDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O2/c26-17-6-9-19(10-7-17)29-22(32)14-31-21-11-8-18(27)12-20(21)23-24(31)25(33)30(15-28-23)13-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H,29,32).
What are the key properties of 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide?
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide has a molecular weight of 460.90 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 53026114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).