3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one

C21H26FNO2 — CID 123676855

IUPAC3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one
SMILESCC=C(F)C=C1C(=O)NC(c2ccc(C(C)(C)O)cc2)=CC(C)C1C
InChIInChI=1S/C21H26FNO2/c1-6-17(22)12-18-14(3)13(2)11-19(23-20(18)24)15-7-9-16(10-8-15)21(4,5)25/h6-14,25H,1-5H3,(H,23,24)
InChIKeyXNCFFCVXPRNXHE-UHFFFAOYSA-N
MW343.44 g/mol
LogP4.46
Rot. Bonds3

About 3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one

3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one (PubChem CID 123676855) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is 3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one.

Molecular Properties

Compound Name3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one
PubChem CID123676855
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one
SMILESCC=C(F)C=C1C(=O)NC(c2ccc(C(C)(C)O)cc2)=CC(C)C1C
InChIInChI=1S/C21H26FNO2/c1-6-17(22)12-18-14(3)13(2)11-19(23-20(18)24)15-7-9-16(10-8-15)21(4,5)25/h6-14,25H,1-5H3,(H,23,24)
InChIKeyXNCFFCVXPRNXHE-UHFFFAOYSA-N
XLogP4.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
CID 73057455
7-fluoro-3-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-2H-isoquinolin-1-one
CID 73057456
8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
CID 73058040
5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
CID 73058317
7-fluoro-3-[4-(1-hydroxycyclopropyl)phenyl]-2H-isoquinolin-1-one
CID 73058320
5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
CID 73058322
N-[4-(2-fluorophenyl)-4-hydroxycyclohexa-1,5-dien-1-yl]benzamide
CID 118690967
7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one
CID 123869875
N-cyclohexa-1,5-dien-1-yl-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
CID 142017240
ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 143379447
2,2,2-trifluoro-N-[2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-yl]acetamide
CID 169285783
N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 143379448

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one?
The IUPAC name of 3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one (CID 123676855) is 3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one.
What is the SMILES notation for 3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one?
The canonical SMILES for 3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one is CC=C(F)C=C1C(=O)NC(c2ccc(C(C)(C)O)cc2)=CC(C)C1C.
What is the InChIKey of 3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one?
The InChIKey is XNCFFCVXPRNXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-6-17(22)12-18-14(3)13(2)11-19(23-20(18)24)15-7-9-16(10-8-15)21(4,5)25/h6-14,25H,1-5H3,(H,23,24).
What are the key properties of 3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one?
3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one has a molecular weight of 343.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one is sourced from PubChem (CID 123676855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).