2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone

C26H19F3N2O3 — CID 59604248

IUPAC2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3c[nH]c4ccccc34)cc2C1
InChIInChI=1S/C26H19F3N2O3/c27-26(28,29)24(32)16-5-7-17(8-6-16)25(33)31-11-12-34-23-10-9-18(13-19(23)15-31)21-14-30-22-4-2-1-3-20(21)22/h1-10,13-14,30H,11-12,15H2
InChIKeyNPAPEQIBUZMTAS-UHFFFAOYSA-N
MW464.44 g/mol
LogP5.61
Rot. Bonds3

About 2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone

2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone (PubChem CID 59604248) has the molecular formula C26H19F3N2O3 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
PubChem CID59604248
Molecular FormulaC26H19F3N2O3
Molecular Weight464.44 g/mol
Exact Mass464.13
IUPAC Name2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3c[nH]c4ccccc34)cc2C1
InChIInChI=1S/C26H19F3N2O3/c27-26(28,29)24(32)16-5-7-17(8-6-16)25(33)31-11-12-34-23-10-9-18(13-19(23)15-31)21-14-30-22-4-2-1-3-20(21)22/h1-10,13-14,30H,11-12,15H2
InChIKeyNPAPEQIBUZMTAS-UHFFFAOYSA-N
XLogP5.61
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59604531
1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone
CID 46940881
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-iodophenyl)methanone
CID 46941240
[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone
CID 90951235
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(2-hydroxyethyl)phenyl]methanone
CID 59604873
[4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride
CID 68773108
(4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604582
(4-bromophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605152
[4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 59604319
1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone
CID 91912126

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone (CID 59604248) is 2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone is O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3c[nH]c4ccccc34)cc2C1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The InChIKey is NPAPEQIBUZMTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O3/c27-26(28,29)24(32)16-5-7-17(8-6-16)25(33)31-11-12-34-23-10-9-18(13-19(23)15-31)21-14-30-22-4-2-1-3-20(21)22/h1-10,13-14,30H,11-12,15H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone has a molecular weight of 464.44 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone is sourced from PubChem (CID 59604248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).