1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione

C25H27FN4O4 — CID 130292391

IUPAC1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
SMILESCC(C)C(=O)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C
InChIInChI=1S/C25H27FN4O4/c1-15(2)23(32)29-11-10-28(13-16(29)3)24(33)19-12-17(8-9-20(19)26)14-30-21-7-5-4-6-18(21)22(31)27-25(30)34/h4-9,12,15-16H,10-11,13-14H2,1-3H3,(H,27,31,34)/t16-/m1/s1
InChIKeyBJFLQGUKMCVUMZ-MRXNPFEDSA-N
MW466.51 g/mol
LogP2.21
Rot. Bonds4

About 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione

1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione (PubChem CID 130292391) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
PubChem CID130292391
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
SMILESCC(C)C(=O)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C
InChIInChI=1S/C25H27FN4O4/c1-15(2)23(32)29-11-10-28(13-16(29)3)24(33)19-12-17(8-9-20(19)26)14-30-21-7-5-4-6-18(21)22(31)27-25(30)34/h4-9,12,15-16H,10-11,13-14H2,1-3H3,(H,27,31,34)/t16-/m1/s1
InChIKeyBJFLQGUKMCVUMZ-MRXNPFEDSA-N
XLogP2.21
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione?
The IUPAC name of 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione (CID 130292391) is 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione is CC(C)C(=O)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C.
What is the InChIKey of 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione?
The InChIKey is BJFLQGUKMCVUMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-15(2)23(32)29-11-10-28(13-16(29)3)24(33)19-12-17(8-9-20(19)26)14-30-21-7-5-4-6-18(21)22(31)27-25(30)34/h4-9,12,15-16H,10-11,13-14H2,1-3H3,(H,27,31,34)/t16-/m1/s1.
What are the key properties of 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione?
1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione has a molecular weight of 466.51 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 130292391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).