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

C27H35FN2O3 — CID 58080550

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

(3R)-N-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 58080550) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is (3R)-N-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
• PubChem CID: 58080550
• Molecular Formula: C27H35FN2O3
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.26
• IUPAC Name: (3R)-N-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
• SMILES: Cc1ccccc1CN1CC[C@@H](C(=O)N(Cc2cc(F)c3c(c2)OCCCO3)CC(C)C)C1
• InChI: InChI=1S/C27H35FN2O3/c1-19(2)15-30(16-21-13-24(28)26-25(14-21)32-11-6-12-33-26)27(31)23-9-10-29(18-23)17-22-8-5-4-7-20(22)3/h4-5,7-8,13-14,19,23H,6,9-12,15-18H2,1-3H3/t23-/m1/s1
• InChIKey: UAMHNXUVDALRMY-HSZRJFAPSA-N
• XLogP: 4.80
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 58080550) is (3R)-N-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3R)-N-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is Cc1ccccc1CN1CC[C@@H](C(=O)N(Cc2cc(F)c3c(c2)OCCCO3)CC(C)C)C1.

What is the InChIKey of (3R)-N-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

The InChIKey is UAMHNXUVDALRMY-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-19(2)15-30(16-21-13-24(28)26-25(14-21)32-11-6-12-33-26)27(31)23-9-10-29(18-23)17-22-8-5-4-7-20(22)3/h4-5,7-8,13-14,19,23H,6,9-12,15-18H2,1-3H3/t23-/m1/s1.

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

(3R)-N-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 454.59 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).