1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one

C22H25F6N3O2 — CID 144540666

IUPAC1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one
SMILESC/C=C(\C=C/CC)CNN1Cc2cc(C(F)(C(C)(F)F)C(F)(F)F)ccc2N(C(C)=O)C1=O
InChIInChI=1S/C22H25F6N3O2/c1-5-7-8-15(6-2)12-29-30-13-16-11-17(21(25,20(4,23)24)22(26,27)28)9-10-18(16)31(14(3)32)19(30)33/h6-11,29H,5,12-13H2,1-4H3/b8-7-,15-6+
InChIKeyOKWPFJHHLQRWEC-SPJJUJCTSA-N
MW477.45 g/mol
LogP5.77
Rot. Bonds7

About 1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one

1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one (PubChem CID 144540666) has the molecular formula C22H25F6N3O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one.

Molecular Properties

Compound Name1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one
PubChem CID144540666
Molecular FormulaC22H25F6N3O2
Molecular Weight477.45 g/mol
Exact Mass477.19
IUPAC Name1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one
SMILESC/C=C(\C=C/CC)CNN1Cc2cc(C(F)(C(C)(F)F)C(F)(F)F)ccc2N(C(C)=O)C1=O
InChIInChI=1S/C22H25F6N3O2/c1-5-7-8-15(6-2)12-29-30-13-16-11-17(21(25,20(4,23)24)22(26,27)28)9-10-18(16)31(14(3)32)19(30)33/h6-11,29H,5,12-13H2,1-4H3/b8-7-,15-6+
InChIKeyOKWPFJHHLQRWEC-SPJJUJCTSA-N
XLogP5.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one?
The IUPAC name of 1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one (CID 144540666) is 1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one.
What is the SMILES notation for 1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one?
The canonical SMILES for 1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one is C/C=C(\C=C/CC)CNN1Cc2cc(C(F)(C(C)(F)F)C(F)(F)F)ccc2N(C(C)=O)C1=O.
What is the InChIKey of 1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one?
The InChIKey is OKWPFJHHLQRWEC-SPJJUJCTSA-N. The full InChI is InChI=1S/C22H25F6N3O2/c1-5-7-8-15(6-2)12-29-30-13-16-11-17(21(25,20(4,23)24)22(26,27)28)9-10-18(16)31(14(3)32)19(30)33/h6-11,29H,5,12-13H2,1-4H3/b8-7-,15-6+.
What are the key properties of 1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one?
1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one has a molecular weight of 477.45 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one is sourced from PubChem (CID 144540666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).