8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C22H24F3N3O3 — CID 167299825

IUPAC8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(N2CCC(O)(C(F)(F)F)CC2)ccc1Nc1ccc2c(c1)OCCC(=O)N2
InChIInChI=1S/C22H24F3N3O3/c1-14-12-16(28-9-7-21(30,8-10-28)22(23,24)25)3-5-17(14)26-15-2-4-18-19(13-15)31-11-6-20(29)27-18/h2-5,12-13,26,30H,6-11H2,1H3,(H,27,29)
InChIKeyRKXHHYXHAZXERU-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.35
Rot. Bonds3

About 8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 167299825) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID167299825
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(N2CCC(O)(C(F)(F)F)CC2)ccc1Nc1ccc2c(c1)OCCC(=O)N2
InChIInChI=1S/C22H24F3N3O3/c1-14-12-16(28-9-7-21(30,8-10-28)22(23,24)25)3-5-17(14)26-15-2-4-18-19(13-15)31-11-6-20(29)27-18/h2-5,12-13,26,30H,6-11H2,1H3,(H,27,29)
InChIKeyRKXHHYXHAZXERU-UHFFFAOYSA-N
XLogP4.35
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 167299825) is 8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc(N2CCC(O)(C(F)(F)F)CC2)ccc1Nc1ccc2c(c1)OCCC(=O)N2.
What is the InChIKey of 8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is RKXHHYXHAZXERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-14-12-16(28-9-7-21(30,8-10-28)22(23,24)25)3-5-17(14)26-15-2-4-18-19(13-15)31-11-6-20(29)27-18/h2-5,12-13,26,30H,6-11H2,1H3,(H,27,29).
What are the key properties of 8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 435.45 g/mol, XLogP of 4.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 167299825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).