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

C29H35N3O2 — CID 42358539

IUPAC1-[[4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESCc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1C
InChIInChI=1S/C29H35N3O2/c1-22-5-6-24(16-23(22)2)20-32-14-15-34-28-8-7-25(17-26(28)21-32)19-31-12-9-29(33,10-13-31)27-4-3-11-30-18-27/h3-8,11,16-18,33H,9-10,12-15,19-21H2,1-2H3
InChIKeyHNTRCYLBVFIOEX-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.58
Rot. Bonds5

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

1-[[4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (PubChem CID 42358539) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[[4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
PubChem CID42358539
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name1-[[4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESCc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1C
InChIInChI=1S/C29H35N3O2/c1-22-5-6-24(16-23(22)2)20-32-14-15-34-28-8-7-25(17-26(28)21-32)19-31-12-9-29(33,10-13-31)27-4-3-11-30-18-27/h3-8,11,16-18,33H,9-10,12-15,19-21H2,1-2H3
InChIKeyHNTRCYLBVFIOEX-UHFFFAOYSA-N
XLogP4.58
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The IUPAC name of 1-[[4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (CID 42358539) is 1-[[4-[(3,4-dimethylphenyl)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-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The canonical SMILES for 1-[[4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is Cc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1C.
What is the InChIKey of 1-[[4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The InChIKey is HNTRCYLBVFIOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-22-5-6-24(16-23(22)2)20-32-14-15-34-28-8-7-25(17-26(28)21-32)19-31-12-9-29(33,10-13-31)27-4-3-11-30-18-27/h3-8,11,16-18,33H,9-10,12-15,19-21H2,1-2H3.
What are the key properties of 1-[[4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
1-[[4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol has a molecular weight of 457.62 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is sourced from PubChem (CID 42358539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).