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

C27H19F3N2O3 — CID 71600385

IUPAC2,2,2-trifluoro-1-[4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cnc4ccccc4c3)cc2C1
InChIInChI=1S/C27H19F3N2O3/c28-27(29,30)25(33)17-5-7-18(8-6-17)26(34)32-11-12-35-24-10-9-19(13-22(24)16-32)21-14-20-3-1-2-4-23(20)31-15-21/h1-10,13-15H,11-12,16H2
InChIKeyBRPVOIKSYPEHFJ-UHFFFAOYSA-N
MW476.45 g/mol
LogP5.68
Rot. Bonds3

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

2,2,2-trifluoro-1-[4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone (PubChem CID 71600385) has the molecular formula C27H19F3N2O3 and a molecular weight of 476.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
PubChem CID71600385
Molecular FormulaC27H19F3N2O3
Molecular Weight476.45 g/mol
Exact Mass476.13
IUPAC Name2,2,2-trifluoro-1-[4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cnc4ccccc4c3)cc2C1
InChIInChI=1S/C27H19F3N2O3/c28-27(29,30)25(33)17-5-7-18(8-6-17)26(34)32-11-12-35-24-10-9-19(13-22(24)16-32)21-14-20-3-1-2-4-23(20)31-15-21/h1-10,13-15H,11-12,16H2
InChIKeyBRPVOIKSYPEHFJ-UHFFFAOYSA-N
XLogP5.68
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 55.68
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-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone (CID 71600385) is 2,2,2-trifluoro-1-[4-(7-quinolin-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-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(7-quinolin-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(-c3cnc4ccccc4c3)cc2C1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone?
The InChIKey is BRPVOIKSYPEHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O3/c28-27(29,30)25(33)17-5-7-18(8-6-17)26(34)32-11-12-35-24-10-9-19(13-22(24)16-32)21-14-20-3-1-2-4-23(20)31-15-21/h1-10,13-15H,11-12,16H2.
What are the key properties of 2,2,2-trifluoro-1-[4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone?
2,2,2-trifluoro-1-[4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone has a molecular weight of 476.45 g/mol, XLogP of 5.68, 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-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone is sourced from PubChem (CID 71600385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).