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

C23H25ClN2O4 — CID 31740367

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

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 31740367) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 31740367
• Molecular Formula: C23H25ClN2O4
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.15
• IUPAC Name: (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: CCc1ccccc1N1C[C@H](C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)CC1=O
• InChI: InChI=1S/C23H25ClN2O4/c1-2-16-6-3-4-7-19(16)26-14-17(12-21(26)27)23(28)25-13-15-10-18(24)22-20(11-15)29-8-5-9-30-22/h3-4,6-7,10-11,17H,2,5,8-9,12-14H2,1H3,(H,25,28)/t17-/m1/s1
• InChIKey: XTKXHVNVYFZOSF-QGZVFWFLSA-N
• XLogP: 3.73
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 31740367) is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is CCc1ccccc1N1C[C@H](C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)CC1=O.

What is the InChIKey of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is XTKXHVNVYFZOSF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-2-16-6-3-4-7-19(16)26-14-17(12-21(26)27)23(28)25-13-15-10-18(24)22-20(11-15)29-8-5-9-30-22/h3-4,6-7,10-11,17H,2,5,8-9,12-14H2,1H3,(H,25,28)/t17-/m1/s1.

What are the key properties of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 31740367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).