1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C27H31F2N3O2 — CID 166976562

IUPAC1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCC(=O)N1CCOc2ccc(CCCCc3cc(-c4cnn(C)c4)c(C(F)F)cc3C)cc2C1
InChIInChI=1S/C27H31F2N3O2/c1-18-12-25(27(28)29)24(23-15-30-31(3)16-23)14-21(18)7-5-4-6-20-8-9-26-22(13-20)17-32(19(2)33)10-11-34-26/h8-9,12-16,27H,4-7,10-11,17H2,1-3H3
InChIKeyRTAVJCSBVMGHSR-UHFFFAOYSA-N
MW467.56 g/mol
LogP5.64
Rot. Bonds7

About 1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 166976562) has the molecular formula C27H31F2N3O2 and a molecular weight of 467.56 g/mol. Its IUPAC name is 1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID166976562
Molecular FormulaC27H31F2N3O2
Molecular Weight467.56 g/mol
Exact Mass467.24
IUPAC Name1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCC(=O)N1CCOc2ccc(CCCCc3cc(-c4cnn(C)c4)c(C(F)F)cc3C)cc2C1
InChIInChI=1S/C27H31F2N3O2/c1-18-12-25(27(28)29)24(23-15-30-31(3)16-23)14-21(18)7-5-4-6-20-8-9-26-22(13-20)17-32(19(2)33)10-11-34-26/h8-9,12-16,27H,4-7,10-11,17H2,1-3H3
InChIKeyRTAVJCSBVMGHSR-UHFFFAOYSA-N
XLogP5.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 166976562) is 1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is CC(=O)N1CCOc2ccc(CCCCc3cc(-c4cnn(C)c4)c(C(F)F)cc3C)cc2C1.
What is the InChIKey of 1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is RTAVJCSBVMGHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O2/c1-18-12-25(27(28)29)24(23-15-30-31(3)16-23)14-21(18)7-5-4-6-20-8-9-26-22(13-20)17-32(19(2)33)10-11-34-26/h8-9,12-16,27H,4-7,10-11,17H2,1-3H3.
What are the key properties of 1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 467.56 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 166976562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).