4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride

C28H23ClFN3O2 — CID 86647853

IUPAC4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride
SMILESCc1ncnc(N2CCOc3ccc(-c4ccc(C(=O)Cl)cc4)cc3C2)c1Cc1ccc(F)cc1
InChIInChI=1S/C28H23ClFN3O2/c1-18-25(14-19-2-9-24(30)10-3-19)28(32-17-31-18)33-12-13-35-26-11-8-22(15-23(26)16-33)20-4-6-21(7-5-20)27(29)34/h2-11,15,17H,12-14,16H2,1H3
InChIKeyMDEBJJBNXRIFCQ-UHFFFAOYSA-N
MW487.96 g/mol
LogP5.96
Rot. Bonds5

About 4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride

4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride (PubChem CID 86647853) has the molecular formula C28H23ClFN3O2 and a molecular weight of 487.96 g/mol. Its IUPAC name is 4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride.

Molecular Properties

Compound Name4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride
PubChem CID86647853
Molecular FormulaC28H23ClFN3O2
Molecular Weight487.96 g/mol
Exact Mass487.15
IUPAC Name4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride
SMILESCc1ncnc(N2CCOc3ccc(-c4ccc(C(=O)Cl)cc4)cc3C2)c1Cc1ccc(F)cc1
InChIInChI=1S/C28H23ClFN3O2/c1-18-25(14-19-2-9-24(30)10-3-19)28(32-17-31-18)33-12-13-35-26-11-8-22(15-23(26)16-33)20-4-6-21(7-5-20)27(29)34/h2-11,15,17H,12-14,16H2,1H3
InChIKeyMDEBJJBNXRIFCQ-UHFFFAOYSA-N
XLogP5.96
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.96
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride 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 4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride?
The IUPAC name of 4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride (CID 86647853) is 4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride.
What is the SMILES notation for 4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride?
The canonical SMILES for 4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride is Cc1ncnc(N2CCOc3ccc(-c4ccc(C(=O)Cl)cc4)cc3C2)c1Cc1ccc(F)cc1.
What is the InChIKey of 4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride?
The InChIKey is MDEBJJBNXRIFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O2/c1-18-25(14-19-2-9-24(30)10-3-19)28(32-17-31-18)33-12-13-35-26-11-8-22(15-23(26)16-33)20-4-6-21(7-5-20)27(29)34/h2-11,15,17H,12-14,16H2,1H3.
What are the key properties of 4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride?
4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride has a molecular weight of 487.96 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride is sourced from PubChem (CID 86647853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).