8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one

C22H19F2N5O2 — CID 53028091

IUPAC8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=C(Cn1cnc2c([nH]c3ccc(F)cc32)c1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H19F2N5O2/c23-14-5-6-17-15(11-14)20-21(26-17)22(31)29(13-25-20)12-19(30)28-9-7-27(8-10-28)18-4-2-1-3-16(18)24/h1-6,11,13,26H,7-10,12H2
InChIKeyHOWUTSNPMNEQKU-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.50
Rot. Bonds3

About 8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one

8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 53028091) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID53028091
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=C(Cn1cnc2c([nH]c3ccc(F)cc32)c1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H19F2N5O2/c23-14-5-6-17-15(11-14)20-21(26-17)22(31)29(13-25-20)12-19(30)28-9-7-27(8-10-28)18-4-2-1-3-16(18)24/h1-6,11,13,26H,7-10,12H2
InChIKeyHOWUTSNPMNEQKU-UHFFFAOYSA-N
XLogP2.50
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 30848757
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27006126
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 45499865
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 53028084
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)acetamide
CID 53028070
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 46395851
5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17447658
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methylpropyl)acetamide
CID 53028087
9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 27557470
1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 25343856
1-(3,4-dimethylphenyl)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 1433577
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide
CID 18525589

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one (CID 53028091) is 8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one is O=C(Cn1cnc2c([nH]c3ccc(F)cc32)c1=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is HOWUTSNPMNEQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c23-14-5-6-17-15(11-14)20-21(26-17)22(31)29(13-25-20)12-19(30)28-9-7-27(8-10-28)18-4-2-1-3-16(18)24/h1-6,11,13,26H,7-10,12H2.
What are the key properties of 8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one?
8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 423.42 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53028091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).