(3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C26H33ClN2O3 — CID 46239965

IUPAC(3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C26H33ClN2O3/c1-19(2)15-29(17-21-13-23(27)25-24(14-21)31-11-6-12-32-25)26(30)22-9-10-28(18-22)16-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,22H,6,9-12,15-18H2,1-2H3/t22-/m1/s1
InChIKeyIOXBZEKQVLIIQH-JOCHJYFZSA-N
MW457.01 g/mol
LogP5.01
Rot. Bonds7

About (3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

(3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 46239965) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is (3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID46239965
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name(3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C26H33ClN2O3/c1-19(2)15-29(17-21-13-23(27)25-24(14-21)31-11-6-12-32-25)26(30)22-9-10-28(18-22)16-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,22H,6,9-12,15-18H2,1-2H3/t22-/m1/s1
InChIKeyIOXBZEKQVLIIQH-JOCHJYFZSA-N
XLogP5.01
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 46239965) is (3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of (3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is IOXBZEKQVLIIQH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-19(2)15-29(17-21-13-23(27)25-24(14-21)31-11-6-12-32-25)26(30)22-9-10-28(18-22)16-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,22H,6,9-12,15-18H2,1-2H3/t22-/m1/s1.
What are the key properties of (3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 457.01 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46239965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).