4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

C21H26N2O2 — CID 154133662

IUPAC4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc2c1OCCN(C1CCN(Cc3ccccc3)C1)C2
InChIInChI=1S/C21H26N2O2/c1-24-20-9-5-8-18-15-23(12-13-25-21(18)20)19-10-11-22(16-19)14-17-6-3-2-4-7-17/h2-9,19H,10-16H2,1H3
InChIKeyVEIDFRATXWBVNN-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.16
Rot. Bonds4

About 4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 154133662) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID154133662
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc2c1OCCN(C1CCN(Cc3ccccc3)C1)C2
InChIInChI=1S/C21H26N2O2/c1-24-20-9-5-8-18-15-23(12-13-25-21(18)20)19-10-11-22(16-19)14-17-6-3-2-4-7-17/h2-9,19H,10-16H2,1H3
InChIKeyVEIDFRATXWBVNN-UHFFFAOYSA-N
XLogP3.16
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(furan-2-ylmethyl)piperidin-4-yl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
CID 131892345
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CID 14975313
(11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
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5-[(1-benzylimidazol-2-yl)methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
CID 171907837
1-(1-benzylpyrrolidin-3-yl)-4-methylpyrrolidin-3-amine
CID 103575535
10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
CID 99961723
1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 5115878
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone
CID 110069205
2-[1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 45233862
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
6,7-dimethoxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (CID 154133662) is 4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is COc1cccc2c1OCCN(C1CCN(Cc3ccccc3)C1)C2.
What is the InChIKey of 4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is VEIDFRATXWBVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-24-20-9-5-8-18-15-23(12-13-25-21(18)20)19-10-11-22(16-19)14-17-6-3-2-4-7-17/h2-9,19H,10-16H2,1H3.
What are the key properties of 4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 338.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 154133662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).