4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide

C31H34FN5O3 — CID 24882509

IUPAC4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide
SMILESCCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C31H34FN5O3/c1-2-40-28-12-7-6-11-27(28)36-19-17-35(18-20-36)16-8-13-30(38)33-22-29-34-26-15-14-23(32)21-25(26)31(39)37(29)24-9-4-3-5-10-24/h3-7,9-12,14-15,21H,2,8,13,16-20,22H2,1H3,(H,33,38)
InChIKeyKOJCGDRJEPIJRS-UHFFFAOYSA-N
MW543.64 g/mol
LogP4.14
Rot. Bonds10

About 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide

4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide (PubChem CID 24882509) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide.

Molecular Properties

Compound Name4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide
PubChem CID24882509
Molecular FormulaC31H34FN5O3
Molecular Weight543.64 g/mol
Exact Mass543.26
IUPAC Name4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide
SMILESCCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C31H34FN5O3/c1-2-40-28-12-7-6-11-27(28)36-19-17-35(18-20-36)16-8-13-30(38)33-22-29-34-26-15-14-23(32)21-25(26)31(39)37(29)24-9-4-3-5-10-24/h3-7,9-12,14-15,21H,2,8,13,16-20,22H2,1H3,(H,33,38)
InChIKeyKOJCGDRJEPIJRS-UHFFFAOYSA-N
XLogP4.14
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide?
The IUPAC name of 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide (CID 24882509) is 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide.
What is the SMILES notation for 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide?
The canonical SMILES for 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide is CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide?
The InChIKey is KOJCGDRJEPIJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-2-40-28-12-7-6-11-27(28)36-19-17-35(18-20-36)16-8-13-30(38)33-22-29-34-26-15-14-23(32)21-25(26)31(39)37(29)24-9-4-3-5-10-24/h3-7,9-12,14-15,21H,2,8,13,16-20,22H2,1H3,(H,33,38).
What are the key properties of 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide?
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide has a molecular weight of 543.64 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide is sourced from PubChem (CID 24882509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).