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 140936582

IUPAC1-(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=C1C(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-ZLTNKZLJSA-N
MW492.98 g/mol
LogP4.52
Rot. Bonds6

About 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

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 140936582) has the molecular formula C27H26ClFN4O2 and a molecular weight of 492.98 g/mol. Its IUPAC name is 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 Name1-(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 CID140936582
Molecular FormulaC27H26ClFN4O2
Molecular Weight492.98 g/mol
Exact Mass492.17
IUPAC Name1-(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=C1C(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-ZLTNKZLJSA-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 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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Related Compounds

Acetic acid 4-{(3R,4S)-3-(4-chloro-phenyl)-4-[ethyl-(4-fluoro-phenoxycarbonyl)-amino]-pyrrolidine-1-carbonyl}-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-yl ester
CID 58312651
(1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42376951
US20240116947, Example 52
CID 162441419
2-(4-chlorophenoxy)-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]acetamide
CID 44176656
Acetic acid 4-{(3R,4S)-3-(4-chloro-phenyl)-4-[(4-fluoro-phenoxycarbonyl)-methyl-amino]-pyrrolidine-1-carbonyl}-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-yl ester
CID 53244606
(4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 59485841
2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(5-methoxy-2-pyridinyl)acetamide
CID 72543833
[6-[4-[3-(4-Chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate
CID 75988653
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methoxy-2-pyridinyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate
CID 123603684
1-(4-Chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 129030910
(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
CID 129055548
3-[4-(5-Butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one
CID 129055558

Frequently Asked Questions

What is the IUPAC name of 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 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 140936582) is 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 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 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=C1C(N2C[C@@H]3C[C@H]2CN3c2ccc(OCc3ccccc3)cn2)CCN1c1ccc(Cl)c(F)c1.
What is the InChIKey of 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-ZLTNKZLJSA-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 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?
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 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 140936582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).