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

C26H20F2N4O3 — CID 27374704

IUPAC2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)Nc4ccc(F)cc4)c3c2=O)cc1
InChIInChI=1S/C26H20F2N4O3/c1-35-20-9-2-16(3-10-20)13-31-15-29-24-21-12-18(28)6-11-22(21)32(25(24)26(31)34)14-23(33)30-19-7-4-17(27)5-8-19/h2-12,15H,13-14H2,1H3,(H,30,33)
InChIKeyGOJRRFQTXFNENO-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.32
Rot. Bonds6

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

2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 27374704) has the molecular formula C26H20F2N4O3 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide
PubChem CID27374704
Molecular FormulaC26H20F2N4O3
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Name2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)Nc4ccc(F)cc4)c3c2=O)cc1
InChIInChI=1S/C26H20F2N4O3/c1-35-20-9-2-16(3-10-20)13-31-15-29-24-21-12-18(28)6-11-22(21)32(25(24)26(31)34)14-23(33)30-19-7-4-17(27)5-8-19/h2-12,15H,13-14H2,1H3,(H,30,33)
InChIKeyGOJRRFQTXFNENO-UHFFFAOYSA-N
XLogP4.32
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide (CID 27374704) is 2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide is COc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)Nc4ccc(F)cc4)c3c2=O)cc1.
What is the InChIKey of 2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is GOJRRFQTXFNENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O3/c1-35-20-9-2-16(3-10-20)13-31-15-29-24-21-12-18(28)6-11-22(21)32(25(24)26(31)34)14-23(33)30-19-7-4-17(27)5-8-19/h2-12,15H,13-14H2,1H3,(H,30,33).
What are the key properties of 2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide?
2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 474.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 27374704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).