(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

C27H26ClFN4O2 — CID 129055646

IUPAC(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
SMILESO=C1[C@H](N2C[C@@H]3C[C@H]2CN3c2ccc(OCc3ccccc3)cn2)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C27H26ClFN4O2/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/h1-9,13-14,20-21,25H,10-12,15-17H2/t20-,21-,25+/m0/s1
InChIKeyXJSPEDIGEQOYQM-STWLZBDKSA-N
MW492.98 g/mol
LogP4.52
Rot. Bonds6

About (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-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (PubChem CID 129055646) has the molecular formula C27H26ClFN4O2 and a molecular weight of 492.98 g/mol. Its IUPAC name is (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-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
PubChem CID129055646
Molecular FormulaC27H26ClFN4O2
Molecular Weight492.98 g/mol
Exact Mass492.17
IUPAC Name(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
SMILESO=C1[C@H](N2C[C@@H]3C[C@H]2CN3c2ccc(OCc3ccccc3)cn2)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C27H26ClFN4O2/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/h1-9,13-14,20-21,25H,10-12,15-17H2/t20-,21-,25+/m0/s1
InChIKeyXJSPEDIGEQOYQM-STWLZBDKSA-N
XLogP4.52
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.98
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (CID 129055646) is (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-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-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(OCc3ccccc3)cn2)CCN1c1ccc(Cl)c(F)c1.
What is the InChIKey of (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 XJSPEDIGEQOYQM-STWLZBDKSA-N. The full InChI is InChI=1S/C27H26ClFN4O2/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/h1-9,13-14,20-21,25H,10-12,15-17H2/t20-,21-,25+/m0/s1.
What are the key properties of (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-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one has a molecular weight of 492.98 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 129055646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).