1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one

C49H52F2N8O4 — CID 161010558

About 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one

1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (PubChem CID 161010558) has the molecular formula C49H52F2N8O4 and a molecular weight of 855.00 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
• PubChem CID: 161010558
• Molecular Formula: C49H52F2N8O4
• Molecular Weight: 855.00 g/mol
• Exact Mass: 854.41
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
• SMILES: O=C1C(N2C[C@@H]3C[C@H]2CN3c2ccc(O)cn2)CCN1Cc1ccc(F)cc1.O=C1C(N2C[C@@H]3C[C@H]2CN3c2ccc(OCc3ccccc3)cn2)CCN1Cc1ccc(F)cc1
• InChI: InChI=1S/C28H29FN4O2.C21H23FN4O2/c29-22-8-6-20(7-9-22)16-31-13-12-26(28(31)34)32-17-24-14-23(32)18-33(24)27-11-10-25(15-30-27)35-19-21-4-2-1-3-5-21;22-15-3-1-14(2-4-15)11-24-8-7-19(21(24)28)25-12-17-9-16(25)13-26(17)20-6-5-18(27)10-23-20/h1-11,15,23-24,26H,12-14,16-19H2;1-6,10,16-17,19,27H,7-9,11-13H2/t23-,24-,26?;16-,17-,19?/m00/s1
• InChIKey: TXBMTHDARWHAAE-DXNGJISQSA-N
• XLogP: 5.85
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.00
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (CID 161010558) is 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one is O=C1C(N2C[C@@H]3C[C@H]2CN3c2ccc(O)cn2)CCN1Cc1ccc(F)cc1.O=C1C(N2C[C@@H]3C[C@H]2CN3c2ccc(OCc3ccccc3)cn2)CCN1Cc1ccc(F)cc1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?

The InChIKey is TXBMTHDARWHAAE-DXNGJISQSA-N. The full InChI is InChI=1S/C28H29FN4O2.C21H23FN4O2/c29-22-8-6-20(7-9-22)16-31-13-12-26(28(31)34)32-17-24-14-23(32)18-33(24)27-11-10-25(15-30-27)35-19-21-4-2-1-3-5-21;22-15-3-1-14(2-4-15)11-24-8-7-19(21(24)28)25-12-17-9-16(25)13-26(17)20-6-5-18(27)10-23-20/h1-11,15,23-24,26H,12-14,16-19H2;1-6,10,16-17,19,27H,7-9,11-13H2/t23-,24-,26?;16-,17-,19?/m00/s1.

What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?

1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one has a molecular weight of 855.00 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 161010558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).