N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine

C22H19F4N3O — CID 118297366

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine
SMILESFc1cccnc1CNC1=NCCOC2=CC=C(c3ccc(C(F)(F)F)cc3)CC21
InChIInChI=1S/C22H19F4N3O/c23-18-2-1-9-27-19(18)13-29-21-17-12-15(5-8-20(17)30-11-10-28-21)14-3-6-16(7-4-14)22(24,25)26/h1-9,17H,10-13H2,(H,28,29)
InChIKeyOILMEXZIORATCT-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.75
Rot. Bonds3

About N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine

N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine (PubChem CID 118297366) has the molecular formula C22H19F4N3O and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine
PubChem CID118297366
Molecular FormulaC22H19F4N3O
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine
SMILESFc1cccnc1CNC1=NCCOC2=CC=C(c3ccc(C(F)(F)F)cc3)CC21
InChIInChI=1S/C22H19F4N3O/c23-18-2-1-9-27-19(18)13-29-21-17-12-15(5-8-20(17)30-11-10-28-21)14-3-6-16(7-4-14)22(24,25)26/h1-9,17H,10-13H2,(H,28,29)
InChIKeyOILMEXZIORATCT-UHFFFAOYSA-N
XLogP4.75
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine (CID 118297366) is N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine is Fc1cccnc1CNC1=NCCOC2=CC=C(c3ccc(C(F)(F)F)cc3)CC21.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine?
The InChIKey is OILMEXZIORATCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O/c23-18-2-1-9-27-19(18)13-29-21-17-12-15(5-8-20(17)30-11-10-28-21)14-3-6-16(7-4-14)22(24,25)26/h1-9,17H,10-13H2,(H,28,29).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine?
N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine has a molecular weight of 417.41 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine is sourced from PubChem (CID 118297366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).