1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol

C27H30ClN3O2 — CID 42356767

IUPAC1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESOC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2ccc(Cl)cc2)CCO3)CC1
InChIInChI=1S/C27H30ClN3O2/c28-25-6-3-21(4-7-25)18-31-14-15-33-26-8-5-22(16-23(26)20-31)19-30-12-9-27(32,10-13-30)24-2-1-11-29-17-24/h1-8,11,16-17,32H,9-10,12-15,18-20H2
InChIKeyUTIBYICBRUSWII-UHFFFAOYSA-N
MW464.01 g/mol
LogP4.61
Rot. Bonds5

About 1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol

1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (PubChem CID 42356767) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
PubChem CID42356767
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESOC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2ccc(Cl)cc2)CCO3)CC1
InChIInChI=1S/C27H30ClN3O2/c28-25-6-3-21(4-7-25)18-31-14-15-33-26-8-5-22(16-23(26)20-31)19-30-12-9-27(32,10-13-30)24-2-1-11-29-17-24/h1-8,11,16-17,32H,9-10,12-15,18-20H2
InChIKeyUTIBYICBRUSWII-UHFFFAOYSA-N
XLogP4.61
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol 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-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The IUPAC name of 1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (CID 42356767) is 1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.
What is the SMILES notation for 1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The canonical SMILES for 1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2ccc(Cl)cc2)CCO3)CC1.
What is the InChIKey of 1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The InChIKey is UTIBYICBRUSWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c28-25-6-3-21(4-7-25)18-31-14-15-33-26-8-5-22(16-23(26)20-31)19-30-12-9-27(32,10-13-30)24-2-1-11-29-17-24/h1-8,11,16-17,32H,9-10,12-15,18-20H2.
What are the key properties of 1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol has a molecular weight of 464.01 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is sourced from PubChem (CID 42356767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).