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

C24H30N2O4 — CID 126463179

IUPACmethyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCOc3ccc(CN4CCC(O)CC4)cc3C2)cc1
InChIInChI=1S/C24H30N2O4/c1-29-24(28)20-5-2-18(3-6-20)15-26-12-13-30-23-7-4-19(14-21(23)17-26)16-25-10-8-22(27)9-11-25/h2-7,14,22,27H,8-13,15-17H2,1H3
InChIKeyHTZZPFZUMNSLLM-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.82
Rot. Bonds5

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

methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate (PubChem CID 126463179) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
PubChem CID126463179
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namemethyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCOc3ccc(CN4CCC(O)CC4)cc3C2)cc1
InChIInChI=1S/C24H30N2O4/c1-29-24(28)20-5-2-18(3-6-20)15-26-12-13-30-23-7-4-19(14-21(23)17-26)16-25-10-8-22(27)9-11-25/h2-7,14,22,27H,8-13,15-17H2,1H3
InChIKeyHTZZPFZUMNSLLM-UHFFFAOYSA-N
XLogP2.82
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 45166488
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate
CID 42441977
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42498969
4-[(4-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42363593
1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride
CID 139815086
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate
CID 26357499
(3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 42321691

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate (CID 126463179) is methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCOc3ccc(CN4CCC(O)CC4)cc3C2)cc1.
What is the InChIKey of methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate?
The InChIKey is HTZZPFZUMNSLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-29-24(28)20-5-2-18(3-6-20)15-26-12-13-30-23-7-4-19(14-21(23)17-26)16-25-10-8-22(27)9-11-25/h2-7,14,22,27H,8-13,15-17H2,1H3.
What are the key properties of methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate?
methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate has a molecular weight of 410.51 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate is sourced from PubChem (CID 126463179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).