3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one

C21H17N3O2 — CID 42655190

IUPAC3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
SMILESC#CCOc1ccc(C2CC(=O)Nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C21H17N3O2/c1-2-12-26-17-10-8-15(9-11-17)18-13-19(25)23-21-20(18)22-14-24(21)16-6-4-3-5-7-16/h1,3-11,14,18H,12-13H2,(H,23,25)
InChIKeyCBCYFHMZWJTVLR-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.36
Rot. Bonds4

About 3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one

3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one (PubChem CID 42655190) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one.

Molecular Properties

Compound Name3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
PubChem CID42655190
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
SMILESC#CCOc1ccc(C2CC(=O)Nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C21H17N3O2/c1-2-12-26-17-10-8-15(9-11-17)18-13-19(25)23-21-20(18)22-14-24(21)16-6-4-3-5-7-16/h1,3-11,14,18H,12-13H2,(H,23,25)
InChIKeyCBCYFHMZWJTVLR-UHFFFAOYSA-N
XLogP3.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(7R)-3-(3-fluorophenyl)-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51971262
(7R)-3,7-diphenyl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 39046442
3-(3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 45492305
3-(3-methoxyphenyl)-7-(4-methoxy-3-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 45494579
(7R)-7-(3-methoxyphenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 39046581
(7S)-7-(3-methoxyphenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 39046577
(7S)-3-(3-methoxyphenyl)-7-(4-methoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51721876
(7S)-7-(3,4-dimethylphenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 95119122
(7S)-7-(3,4-difluorophenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51716825
(7R)-3-(3-chlorophenyl)-7-(4-methoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 95166421
(7R)-7-(3-hydroxyphenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 39047146
(7R)-7-(3-fluorophenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 39047660

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one?
The IUPAC name of 3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one (CID 42655190) is 3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one.
What is the SMILES notation for 3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one?
The canonical SMILES for 3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one is C#CCOc1ccc(C2CC(=O)Nc3c2ncn3-c2ccccc2)cc1.
What is the InChIKey of 3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one?
The InChIKey is CBCYFHMZWJTVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-2-12-26-17-10-8-15(9-11-17)18-13-19(25)23-21-20(18)22-14-24(21)16-6-4-3-5-7-16/h1,3-11,14,18H,12-13H2,(H,23,25).
What are the key properties of 3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one?
3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one has a molecular weight of 343.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one is sourced from PubChem (CID 42655190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).