7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one

C26H26F3N3O4 — CID 134239050

IUPAC7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one
SMILESCC(/C=C\C=C(/N)F)c1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)CN4)C2)c(F)c1
InChIInChI=1S/C26H26F3N3O4/c1-15(3-2-4-25(29)30)17-5-6-23(21(28)7-17)35-13-16-11-32(12-16)26(34)19-8-22-24(9-20(19)27)36-14-18(33)10-31-22/h2-9,15-16,31H,10-14,30H2,1H3/b3-2-,25-4-
InChIKeyWVMWEIGZSZULBE-NMBBGRHKSA-N
MW501.51 g/mol
LogP3.92
Rot. Bonds7

About 7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one

7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one (PubChem CID 134239050) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one.

Molecular Properties

Compound Name7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one
PubChem CID134239050
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Name7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one
SMILESCC(/C=C\C=C(/N)F)c1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)CN4)C2)c(F)c1
InChIInChI=1S/C26H26F3N3O4/c1-15(3-2-4-25(29)30)17-5-6-23(21(28)7-17)35-13-16-11-32(12-16)26(34)19-8-22-24(9-20(19)27)36-14-18(33)10-31-22/h2-9,15-16,31H,10-14,30H2,1H3/b3-2-,25-4-
InChIKeyWVMWEIGZSZULBE-NMBBGRHKSA-N
XLogP3.92
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one?
The IUPAC name of 7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one (CID 134239050) is 7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one.
What is the SMILES notation for 7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one?
The canonical SMILES for 7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one is CC(/C=C\C=C(/N)F)c1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)CN4)C2)c(F)c1.
What is the InChIKey of 7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one?
The InChIKey is WVMWEIGZSZULBE-NMBBGRHKSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-15(3-2-4-25(29)30)17-5-6-23(21(28)7-17)35-13-16-11-32(12-16)26(34)19-8-22-24(9-20(19)27)36-14-18(33)10-31-22/h2-9,15-16,31H,10-14,30H2,1H3/b3-2-,25-4-.
What are the key properties of 7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one?
7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one has a molecular weight of 501.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-[(3Z,5E)-6-amino-6-fluorohexa-3,5-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one is sourced from PubChem (CID 134239050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).