1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea

C26H24F2N4O4 — CID 156648166

IUPAC1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
SMILESCN1C(=O)C(NC(=O)N/C=C(\C#N)Cc2ccc(F)cc2F)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H24F2N4O4/c1-26(2,35)9-8-16-4-7-23-22(11-16)32(3)24(33)21(15-36-23)31-25(34)30-14-17(13-29)10-18-5-6-19(27)12-20(18)28/h4-7,11-12,14,21,35H,10,15H2,1-3H3,(H2,30,31,34)/b17-14-
InChIKeyIVGOPBJVGWEFJI-VKAVYKQESA-N
MW494.50 g/mol
LogP2.76
Rot. Bonds4

About 1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea

1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea (PubChem CID 156648166) has the molecular formula C26H24F2N4O4 and a molecular weight of 494.50 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea.

Molecular Properties

Compound Name1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
PubChem CID156648166
Molecular FormulaC26H24F2N4O4
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Name1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
SMILESCN1C(=O)C(NC(=O)N/C=C(\C#N)Cc2ccc(F)cc2F)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H24F2N4O4/c1-26(2,35)9-8-16-4-7-23-22(11-16)32(3)24(33)21(15-36-23)31-25(34)30-14-17(13-29)10-18-5-6-19(27)12-20(18)28/h4-7,11-12,14,21,35H,10,15H2,1-3H3,(H2,30,31,34)/b17-14-
InChIKeyIVGOPBJVGWEFJI-VKAVYKQESA-N
XLogP2.76
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea?
The IUPAC name of 1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea (CID 156648166) is 1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea.
What is the SMILES notation for 1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea?
The canonical SMILES for 1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea is CN1C(=O)C(NC(=O)N/C=C(\C#N)Cc2ccc(F)cc2F)COc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of 1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea?
The InChIKey is IVGOPBJVGWEFJI-VKAVYKQESA-N. The full InChI is InChI=1S/C26H24F2N4O4/c1-26(2,35)9-8-16-4-7-23-22(11-16)32(3)24(33)21(15-36-23)31-25(34)30-14-17(13-29)10-18-5-6-19(27)12-20(18)28/h4-7,11-12,14,21,35H,10,15H2,1-3H3,(H2,30,31,34)/b17-14-.
What are the key properties of 1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea?
1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea has a molecular weight of 494.50 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea is sourced from PubChem (CID 156648166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).