ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate

C22H27N3O4 — CID 42276975

IUPACethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCOc3c(O)cc(-c4ccccn4)cc3C2)CC1
InChIInChI=1S/C22H27N3O4/c1-2-28-22(27)24-9-6-18(7-10-24)25-11-12-29-21-17(15-25)13-16(14-20(21)26)19-5-3-4-8-23-19/h3-5,8,13-14,18,26H,2,6-7,9-12,15H2,1H3
InChIKeyMYHKXOCHDBNWIO-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.27
Rot. Bonds3

About ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate

ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate (PubChem CID 42276975) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
PubChem CID42276975
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCOc3c(O)cc(-c4ccccn4)cc3C2)CC1
InChIInChI=1S/C22H27N3O4/c1-2-28-22(27)24-9-6-18(7-10-24)25-11-12-29-21-17(15-25)13-16(14-20(21)26)19-5-3-4-8-23-19/h3-5,8,13-14,18,26H,2,6-7,9-12,15H2,1H3
InChIKeyMYHKXOCHDBNWIO-UHFFFAOYSA-N
XLogP3.27
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
CID 118754784
ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
CID 42484451
4-(1-ethylpiperidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56756186
4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42172190
ethyl 4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 21050439
7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480247
7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42472459
ethyl 4-(6-chloro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 59360883
ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate
CID 78318381
2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide
CID 56722049
1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-3-yloxyethanone
CID 56700758
ethyl 4-(1-methyl-2-oxo-3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)piperidine-1-carboxylate
CID 56855713

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate (CID 42276975) is ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCOc3c(O)cc(-c4ccccn4)cc3C2)CC1.
What is the InChIKey of ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate?
The InChIKey is MYHKXOCHDBNWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-2-28-22(27)24-9-6-18(7-10-24)25-11-12-29-21-17(15-25)13-16(14-20(21)26)19-5-3-4-8-23-19/h3-5,8,13-14,18,26H,2,6-7,9-12,15H2,1H3.
What are the key properties of ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate?
ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 42276975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).