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1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione

C25H27FN4O4 — CID 130293051

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
SMILESCCC(=O)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1CC
InChIInChI=1S/C25H27FN4O4/c1-3-17-15-28(11-12-29(17)22(31)4-2)24(33)19-13-16(9-10-20(19)26)14-30-21-8-6-5-7-18(21)23(32)27-25(30)34/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,27,32,34)/t17-/m1/s1
InChIKeyRYCVFUGCROLXMH-QGZVFWFLSA-N
MW466.51 g/mol
LogP2.35
Rot. Bonds5

About 1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione

1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione (PubChem CID 130293051) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
PubChem CID130293051
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
SMILESCCC(=O)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1CC
InChIInChI=1S/C25H27FN4O4/c1-3-17-15-28(11-12-29(17)22(31)4-2)24(33)19-13-16(9-10-20(19)26)14-30-21-8-6-5-7-18(21)23(32)27-25(30)34/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,27,32,34)/t17-/m1/s1
InChIKeyRYCVFUGCROLXMH-QGZVFWFLSA-N
XLogP2.35
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The IUPAC name of 1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione (CID 130293051) is 1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione is CCC(=O)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1CC.
What is the InChIKey of 1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The InChIKey is RYCVFUGCROLXMH-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-3-17-15-28(11-12-29(17)22(31)4-2)24(33)19-13-16(9-10-20(19)26)14-30-21-8-6-5-7-18(21)23(32)27-25(30)34/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,27,32,34)/t17-/m1/s1.
What are the key properties of 1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione has a molecular weight of 466.51 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 130293051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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