4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C23H19F3N2O3 — CID 71183511

IUPAC4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1cccnc1CN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C23H19F3N2O3/c1-15-3-2-10-27-20(15)14-28-11-12-30-21-9-6-17(13-19(21)22(28)29)16-4-7-18(8-5-16)31-23(24,25)26/h2-10,13H,11-12,14H2,1H3
InChIKeyLFAYXZURNRGHNN-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.99
Rot. Bonds4

About 4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183511) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183511
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1cccnc1CN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C23H19F3N2O3/c1-15-3-2-10-27-20(15)14-28-11-12-30-21-9-6-17(13-19(21)22(28)29)16-4-7-18(8-5-16)31-23(24,25)26/h2-10,13H,11-12,14H2,1H3
InChIKeyLFAYXZURNRGHNN-UHFFFAOYSA-N
XLogP4.99
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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 4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183511) is 4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1cccnc1CN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O.
What is the InChIKey of 4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is LFAYXZURNRGHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c1-15-3-2-10-27-20(15)14-28-11-12-30-21-9-6-17(13-19(21)22(28)29)16-4-7-18(8-5-16)31-23(24,25)26/h2-10,13H,11-12,14H2,1H3.
What are the key properties of 4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 428.41 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).