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

C29H33N3O4 — CID 42277434

IUPACmethyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1
InChIInChI=1S/C29H33N3O4/c1-35-28(33)24-7-4-22(5-8-24)19-32-15-16-36-27-9-6-23(17-25(27)21-32)20-31-13-10-29(34,11-14-31)26-3-2-12-30-18-26/h2-9,12,17-18,34H,10-11,13-16,19-21H2,1H3
InChIKeyLHJXQLWMURPKSY-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.75
Rot. Bonds6

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

methyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate (PubChem CID 42277434) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
PubChem CID42277434
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Namemethyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1
InChIInChI=1S/C29H33N3O4/c1-35-28(33)24-7-4-22(5-8-24)19-32-15-16-36-27-9-6-23(17-25(27)21-32)20-31-13-10-29(34,11-14-31)26-3-2-12-30-18-26/h2-9,12,17-18,34H,10-11,13-16,19-21H2,1H3
InChIKeyLHJXQLWMURPKSY-UHFFFAOYSA-N
XLogP3.75
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate (CID 42277434) is methyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1.
What is the InChIKey of methyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate?
The InChIKey is LHJXQLWMURPKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-35-28(33)24-7-4-22(5-8-24)19-32-15-16-36-27-9-6-23(17-25(27)21-32)20-31-13-10-29(34,11-14-31)26-3-2-12-30-18-26/h2-9,12,17-18,34H,10-11,13-16,19-21H2,1H3.
What are the key properties of methyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate?
methyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate has a molecular weight of 487.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate is sourced from PubChem (CID 42277434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).