methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate

C25H32N2O5 — CID 26357499

IUPACmethyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1cccc(OCCO)c1)CCO2
InChIInChI=1S/C25H32N2O5/c1-30-25(29)23-6-3-9-27(23)17-20-7-8-24-21(14-20)18-26(10-12-32-24)16-19-4-2-5-22(15-19)31-13-11-28/h2,4-5,7-8,14-15,23,28H,3,6,9-13,16-18H2,1H3/t23-/m0/s1
InChIKeyDOVVAJMQRMZGGC-QHCPKHFHSA-N
MW440.54 g/mol
LogP2.59
Rot. Bonds8

About methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 26357499) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID26357499
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Namemethyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1cccc(OCCO)c1)CCO2
InChIInChI=1S/C25H32N2O5/c1-30-25(29)23-6-3-9-27(23)17-20-7-8-24-21(14-20)18-26(10-12-32-24)16-19-4-2-5-22(15-19)31-13-11-28/h2,4-5,7-8,14-15,23,28H,3,6,9-13,16-18H2,1H3/t23-/m0/s1
InChIKeyDOVVAJMQRMZGGC-QHCPKHFHSA-N
XLogP2.59
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
CID 26349455
methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
CID 42163569
4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
CID 118756277
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
methyl 1-benzylpyrrolidine-2-carboxylate
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methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 63382595
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CID 45187851
methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 126463179
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate (CID 26357499) is methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1cccc(OCCO)c1)CCO2.
What is the InChIKey of methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is DOVVAJMQRMZGGC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-30-25(29)23-6-3-9-27(23)17-20-7-8-24-21(14-20)18-26(10-12-32-24)16-19-4-2-5-22(15-19)31-13-11-28/h2,4-5,7-8,14-15,23,28H,3,6,9-13,16-18H2,1H3/t23-/m0/s1.
What are the key properties of methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 26357499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).