3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C22H22FN5O2 — CID 10597518

IUPAC3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESO=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN5O2/c23-15-5-7-16(8-6-15)27-12-9-26(10-13-27)11-14-28-21(29)20-19(25-22(28)30)17-3-1-2-4-18(17)24-20/h1-8,24H,9-14H2,(H,25,30)
InChIKeyOJBZHCITQXBELO-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.13
Rot. Bonds4

About 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 10597518) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID10597518
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESO=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN5O2/c23-15-5-7-16(8-6-15)27-12-9-26(10-13-27)11-14-28-21(29)20-19(25-22(28)30)17-3-1-2-4-18(17)24-20/h1-8,24H,9-14H2,(H,25,30)
InChIKeyOJBZHCITQXBELO-UHFFFAOYSA-N
XLogP2.13
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 10597518) is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is OJBZHCITQXBELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c23-15-5-7-16(8-6-15)27-12-9-26(10-13-27)11-14-28-21(29)20-19(25-22(28)30)17-3-1-2-4-18(17)24-20/h1-8,24H,9-14H2,(H,25,30).
What are the key properties of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 407.45 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 10597518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).