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

C28H25FN4O4 — CID 53026122

IUPAC2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1OC
InChIInChI=1S/C28H25FN4O4/c1-36-23-10-6-9-19(27(23)37-2)14-30-24(34)16-33-22-12-11-20(29)13-21(22)25-26(33)28(35)32(17-31-25)15-18-7-4-3-5-8-18/h3-13,17H,14-16H2,1-2H3,(H,30,34)
InChIKeyIHXLDMISHUJOTF-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.87
Rot. Bonds8

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

2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide (PubChem CID 53026122) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide
PubChem CID53026122
Molecular FormulaC28H25FN4O4
Molecular Weight500.53 g/mol
Exact Mass500.19
IUPAC Name2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1OC
InChIInChI=1S/C28H25FN4O4/c1-36-23-10-6-9-19(27(23)37-2)14-30-24(34)16-33-22-12-11-20(29)13-21(22)25-26(33)28(35)32(17-31-25)15-18-7-4-3-5-8-18/h3-13,17H,14-16H2,1-2H3,(H,30,34)
InChIKeyIHXLDMISHUJOTF-UHFFFAOYSA-N
XLogP3.87
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide
CID 53026114
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
5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026464
N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 53025990
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 27444693
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53025966
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-(furan-2-ylmethyl)acetamide
CID 27371851
5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026492

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide (CID 53026122) is 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1OC.
What is the InChIKey of 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide?
The InChIKey is IHXLDMISHUJOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4/c1-36-23-10-6-9-19(27(23)37-2)14-30-24(34)16-33-22-12-11-20(29)13-21(22)25-26(33)28(35)32(17-31-25)15-18-7-4-3-5-8-18/h3-13,17H,14-16H2,1-2H3,(H,30,34).
What are the key properties of 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide?
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide has a molecular weight of 500.53 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(2,3-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 53026122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).