(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide

C30H34FN3O4 — CID 122555674

About (3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide

(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide (PubChem CID 122555674) has the molecular formula C30H34FN3O4 and a molecular weight of 519.62 g/mol. Its IUPAC name is (3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide
• PubChem CID: 122555674
• Molecular Formula: C30H34FN3O4
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.25
• IUPAC Name: (3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C30H34FN3O4/c31-25-16-23(17-27-29(25)38-14-13-37-27)28(35)26(19-33-10-3-4-11-33)32-30(36)22-9-12-34(18-22)24-8-7-20-5-1-2-6-21(20)15-24/h1-2,5-8,15-17,22,26,28,35H,3-4,9-14,18-19H2,(H,32,36)/t22-,26-,28-/m1/s1
• InChIKey: CBLMXFQFIIAXBK-DUFKRMHYSA-N
• XLogP: 3.89
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide (CID 122555674) is (3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2ccc3ccccc3c2)C1.

What is the InChIKey of (3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide?

The InChIKey is CBLMXFQFIIAXBK-DUFKRMHYSA-N. The full InChI is InChI=1S/C30H34FN3O4/c31-25-16-23(17-27-29(25)38-14-13-37-27)28(35)26(19-33-10-3-4-11-33)32-30(36)22-9-12-34(18-22)24-8-7-20-5-1-2-6-21(20)15-24/h1-2,5-8,15-17,22,26,28,35H,3-4,9-14,18-19H2,(H,32,36)/t22-,26-,28-/m1/s1.

What are the key properties of (3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide?

(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 122555674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).