(6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C23H19F3N2O3 — CID 134137692

IUPAC(6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1cccc(C(=O)N2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)n1
InChIInChI=1S/C23H19F3N2O3/c1-15-3-2-4-20(27-15)22(29)28-11-12-30-21-10-7-17(13-18(21)14-28)16-5-8-19(9-6-16)31-23(24,25)26/h2-10,13H,11-12,14H2,1H3
InChIKeyIGCNDQFDPNIHBE-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.99
Rot. Bonds3

About (6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 134137692) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is (6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID134137692
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name(6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1cccc(C(=O)N2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)n1
InChIInChI=1S/C23H19F3N2O3/c1-15-3-2-4-20(27-15)22(29)28-11-12-30-21-10-7-17(13-18(21)14-28)16-5-8-19(9-6-16)31-23(24,25)26/h2-10,13H,11-12,14H2,1H3
InChIKeyIGCNDQFDPNIHBE-UHFFFAOYSA-N
XLogP4.99
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 134137692) is (6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1cccc(C(=O)N2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)n1.
What is the InChIKey of (6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is IGCNDQFDPNIHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c1-15-3-2-4-20(27-15)22(29)28-11-12-30-21-10-7-17(13-18(21)14-28)16-5-8-19(9-6-16)31-23(24,25)26/h2-10,13H,11-12,14H2,1H3.
What are the key properties of (6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 428.41 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 134137692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).