6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide

C22H18F3N3O2 — CID 118255620

IUPAC6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc3c(c2)OCCCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)15-6-8-16(9-7-15)28-11-2-12-30-20-13-14(5-10-19(20)28)17-3-1-4-18(27-17)21(26)29/h1,3-10,13H,2,11-12H2,(H2,26,29)
InChIKeyWWOKWXXZMZIGBD-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.79
Rot. Bonds3

About 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide

6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide (PubChem CID 118255620) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide
PubChem CID118255620
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc3c(c2)OCCCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)15-6-8-16(9-7-15)28-11-2-12-30-20-13-14(5-10-19(20)28)17-3-1-4-18(27-17)21(26)29/h1,3-10,13H,2,11-12H2,(H2,26,29)
InChIKeyWWOKWXXZMZIGBD-UHFFFAOYSA-N
XLogP4.79
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide (CID 118255620) is 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide is NC(=O)c1cccc(-c2ccc3c(c2)OCCCN3c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide?
The InChIKey is WWOKWXXZMZIGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c23-22(24,25)15-6-8-16(9-7-15)28-11-2-12-30-20-13-14(5-10-19(20)28)17-3-1-4-18(27-17)21(26)29/h1,3-10,13H,2,11-12H2,(H2,26,29).
What are the key properties of 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide?
6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118255620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).