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

C27H23FN4O3 — CID 27371408

IUPAC2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1
InChIInChI=1S/C27H23FN4O3/c1-35-21-10-7-18(8-11-21)14-29-24(33)16-32-23-12-9-20(28)13-22(23)25-26(32)27(34)31(17-30-25)15-19-5-3-2-4-6-19/h2-13,17H,14-16H2,1H3,(H,29,33)
InChIKeyUWWFOQPDIUYYDE-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.86
Rot. Bonds7

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

2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 27371408) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID27371408
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1
InChIInChI=1S/C27H23FN4O3/c1-35-21-10-7-18(8-11-21)14-29-24(33)16-32-23-12-9-20(28)13-22(23)25-26(32)27(34)31(17-30-25)15-19-5-3-2-4-6-19/h2-13,17H,14-16H2,1H3,(H,29,33)
InChIKeyUWWFOQPDIUYYDE-UHFFFAOYSA-N
XLogP3.86
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

9-methoxy-5H-pyrimido[5,4-b]indol-4-ol
CID 135448689
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CID 6540267
7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 937984
Marinacarboline A
CID 56598999
2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749912
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-6-methoxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 9916347
1-(3-methoxyphenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801212
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 10971791
5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide
CID 162645642
8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 914878
3-[2-(4-Methoxy-phenyl)-ethyl]-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 917283
7-methoxy-3-(2-morpholin-4-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 938420

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide (CID 27371408) is 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1.
What is the InChIKey of 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is UWWFOQPDIUYYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-35-21-10-7-18(8-11-21)14-29-24(33)16-32-23-12-9-20(28)13-22(23)25-26(32)27(34)31(17-30-25)15-19-5-3-2-4-6-19/h2-13,17H,14-16H2,1H3,(H,29,33).
What are the key properties of 2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 470.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 27371408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).