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

C23H17F3N2O3 — CID 59604449

IUPAC2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cccnc3)cc2C1
InChIInChI=1S/C23H17F3N2O3/c24-23(25,26)21(29)15-3-5-16(6-4-15)22(30)28-10-11-31-20-8-7-17(12-19(20)14-28)18-2-1-9-27-13-18/h1-9,12-13H,10-11,14H2
InChIKeyISTLXUHHFDHVJV-UHFFFAOYSA-N
MW426.39 g/mol
LogP4.53
Rot. Bonds3

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

2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone (PubChem CID 59604449) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
PubChem CID59604449
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cccnc3)cc2C1
InChIInChI=1S/C23H17F3N2O3/c24-23(25,26)21(29)15-3-5-16(6-4-15)22(30)28-10-11-31-20-8-7-17(12-19(20)14-28)18-2-1-9-27-13-18/h1-9,12-13H,10-11,14H2
InChIKeyISTLXUHHFDHVJV-UHFFFAOYSA-N
XLogP4.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone (CID 59604449) is 2,2,2-trifluoro-1-[4-(7-pyridin-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-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(7-pyridin-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(-c3cccnc3)cc2C1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone?
The InChIKey is ISTLXUHHFDHVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c24-23(25,26)21(29)15-3-5-16(6-4-15)22(30)28-10-11-31-20-8-7-17(12-19(20)14-28)18-2-1-9-27-13-18/h1-9,12-13H,10-11,14H2.
What are the key properties of 2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone?
2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone has a molecular weight of 426.39 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone is sourced from PubChem (CID 59604449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).