1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione

C22H23FN4O3 — CID 130293181

IUPAC1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
SMILESCC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1
InChIInChI=1S/C22H23FN4O3/c1-2-15-13-26(10-9-24-15)21(29)17-11-14(7-8-18(17)23)12-27-19-6-4-3-5-16(19)20(28)25-22(27)30/h3-8,11,15,24H,2,9-10,12-13H2,1H3,(H,25,28,30)/t15-/m0/s1
InChIKeyUSTBPCWKZJLWHI-HNNXBMFYSA-N
MW410.45 g/mol
LogP1.70
Rot. Bonds4

About 1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione

1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione (PubChem CID 130293181) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
PubChem CID130293181
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
SMILESCC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1
InChIInChI=1S/C22H23FN4O3/c1-2-15-13-26(10-9-24-15)21(29)17-11-14(7-8-18(17)23)12-27-19-6-4-3-5-16(19)20(28)25-22(27)30/h3-8,11,15,24H,2,9-10,12-13H2,1H3,(H,25,28,30)/t15-/m0/s1
InChIKeyUSTBPCWKZJLWHI-HNNXBMFYSA-N
XLogP1.70
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The IUPAC name of 1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione (CID 130293181) is 1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione is CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1.
What is the InChIKey of 1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The InChIKey is USTBPCWKZJLWHI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-2-15-13-26(10-9-24-15)21(29)17-11-14(7-8-18(17)23)12-27-19-6-4-3-5-16(19)20(28)25-22(27)30/h3-8,11,15,24H,2,9-10,12-13H2,1H3,(H,25,28,30)/t15-/m0/s1.
What are the key properties of 1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione has a molecular weight of 410.45 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 130293181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).