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

C47H46Cl2F2N8O4 — CID 158921040

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

(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (PubChem CID 158921040) has the molecular formula C47H46Cl2F2N8O4 and a molecular weight of 895.84 g/mol. Its IUPAC name is (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
• PubChem CID: 158921040
• Molecular Formula: C47H46Cl2F2N8O4
• Molecular Weight: 895.84 g/mol
• Exact Mass: 894.30
• IUPAC Name: (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
• SMILES: O=C1[C@H](N2C[C@@H]3C[C@H]2CN3c2ccc(O)cn2)CCN1c1ccc(Cl)c(F)c1.O=C1[C@H](N2C[C@@H]3C[C@H]2CN3c2ccc(OCc3ccccc3)cn2)CCN1c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C27H26ClFN4O2.C20H20ClFN4O2/c28-23-8-6-19(13-24(23)29)31-11-10-25(27(31)34)32-15-21-12-20(32)16-33(21)26-9-7-22(14-30-26)35-17-18-4-2-1-3-5-18;21-16-3-1-12(8-17(16)22)24-6-5-18(20(24)28)25-10-14-7-13(25)11-26(14)19-4-2-15(27)9-23-19/h1-9,13-14,20-21,25H,10-12,15-17H2;1-4,8-9,13-14,18,27H,5-7,10-11H2/t20-,21-,25+;13-,14-,18+/m00/s1
• InChIKey: JHVKELWQSQVFSN-KOZNNSJISA-N
• XLogP: 7.17
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.84
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (CID 158921040) is (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;(3R)-1-(4-chloro-3-fluorophenyl)-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 (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?

The canonical SMILES for (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one is O=C1[C@H](N2C[C@@H]3C[C@H]2CN3c2ccc(O)cn2)CCN1c1ccc(Cl)c(F)c1.O=C1[C@H](N2C[C@@H]3C[C@H]2CN3c2ccc(OCc3ccccc3)cn2)CCN1c1ccc(Cl)c(F)c1.

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

The InChIKey is JHVKELWQSQVFSN-KOZNNSJISA-N. The full InChI is InChI=1S/C27H26ClFN4O2.C20H20ClFN4O2/c28-23-8-6-19(13-24(23)29)31-11-10-25(27(31)34)32-15-21-12-20(32)16-33(21)26-9-7-22(14-30-26)35-17-18-4-2-1-3-5-18;21-16-3-1-12(8-17(16)22)24-6-5-18(20(24)28)25-10-14-7-13(25)11-26(14)19-4-2-15(27)9-23-19/h1-9,13-14,20-21,25H,10-12,15-17H2;1-4,8-9,13-14,18,27H,5-7,10-11H2/t20-,21-,25+;13-,14-,18+/m00/s1.

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

(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;(3R)-1-(4-chloro-3-fluorophenyl)-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 895.84 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;(3R)-1-(4-chloro-3-fluorophenyl)-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 158921040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).