11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine

C28H32N2O2 — CID 59062713

IUPAC11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
SMILESCOc1ccc(CCCN2CCC[C@@H]2CN2c3ccccc3COc3ccccc32)cc1
InChIInChI=1S/C28H32N2O2/c1-31-25-16-14-22(15-17-25)8-6-18-29-19-7-10-24(29)20-30-26-11-3-2-9-23(26)21-32-28-13-5-4-12-27(28)30/h2-5,9,11-17,24H,6-8,10,18-21H2,1H3/t24-/m1/s1
InChIKeySOPZVRXQHVMCHM-XMMPIXPASA-N
MW428.58 g/mol
LogP5.82
Rot. Bonds7

About 11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine

11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine (PubChem CID 59062713) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine.

Molecular Properties

Compound Name11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
PubChem CID59062713
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
SMILESCOc1ccc(CCCN2CCC[C@@H]2CN2c3ccccc3COc3ccccc32)cc1
InChIInChI=1S/C28H32N2O2/c1-31-25-16-14-22(15-17-25)8-6-18-29-19-7-10-24(29)20-30-26-11-3-2-9-23(26)21-32-28-13-5-4-12-27(28)30/h2-5,9,11-17,24H,6-8,10,18-21H2,1H3/t24-/m1/s1
InChIKeySOPZVRXQHVMCHM-XMMPIXPASA-N
XLogP5.82
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The IUPAC name of 11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine (CID 59062713) is 11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine.
What is the SMILES notation for 11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The canonical SMILES for 11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine is COc1ccc(CCCN2CCC[C@@H]2CN2c3ccccc3COc3ccccc32)cc1.
What is the InChIKey of 11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The InChIKey is SOPZVRXQHVMCHM-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32N2O2/c1-31-25-16-14-22(15-17-25)8-6-18-29-19-7-10-24(29)20-30-26-11-3-2-9-23(26)21-32-28-13-5-4-12-27(28)30/h2-5,9,11-17,24H,6-8,10,18-21H2,1H3/t24-/m1/s1.
What are the key properties of 11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine has a molecular weight of 428.58 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine is sourced from PubChem (CID 59062713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).