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

C28H33N3O2 — CID 42171977

IUPAC1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESCc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1
InChIInChI=1S/C28H33N3O2/c1-22-4-6-23(7-5-22)19-31-15-16-33-27-9-8-24(17-25(27)21-31)20-30-13-10-28(32,11-14-30)26-3-2-12-29-18-26/h2-9,12,17-18,32H,10-11,13-16,19-21H2,1H3
InChIKeyDCLOKAULFABBDX-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.27
Rot. Bonds5

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

1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (PubChem CID 42171977) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
PubChem CID42171977
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESCc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1
InChIInChI=1S/C28H33N3O2/c1-22-4-6-23(7-5-22)19-31-15-16-33-27-9-8-24(17-25(27)21-31)20-30-13-10-28(32,11-14-30)26-3-2-12-29-18-26/h2-9,12,17-18,32H,10-11,13-16,19-21H2,1H3
InChIKeyDCLOKAULFABBDX-UHFFFAOYSA-N
XLogP4.27
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 126466348
4-pyridin-3-yl-1-(pyridin-3-ylmethyl)piperidin-4-ol
CID 126470029
4-[(4-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42363593
1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 77094509
4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126467091
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 46967098
9-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370659
7-(morpholin-4-ylmethyl)-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465228
(R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 26357267
1-methyl-4-pyridin-3-ylpiperidin-4-ol
CID 4172974
3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
CID 122034197
methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 45166488

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The IUPAC name of 1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (CID 42171977) is 1-[[4-[(4-methylphenyl)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-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The canonical SMILES for 1-[[4-[(4-methylphenyl)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)cc1.
What is the InChIKey of 1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The InChIKey is DCLOKAULFABBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-22-4-6-23(7-5-22)19-31-15-16-33-27-9-8-24(17-25(27)21-31)20-30-13-10-28(32,11-14-30)26-3-2-12-29-18-26/h2-9,12,17-18,32H,10-11,13-16,19-21H2,1H3.
What are the key properties of 1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol has a molecular weight of 443.59 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is sourced from PubChem (CID 42171977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).