3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one

C28H21ClFN5O3 — CID 155565380

IUPAC3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESC/C(=C1/c2ccc(Cn3c(C4CC4)nc4c(Cl)nccc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIInChI=1S/C28H21ClFN5O3/c1-14(26-33-28(36)38-34-26)23-19-6-2-15(10-17(19)13-37-22-11-18(30)5-7-20(22)23)12-35-21-8-9-31-25(29)24(21)32-27(35)16-3-4-16/h2,5-11,16H,3-4,12-13H2,1H3,(H,33,34,36)/b23-14+
InChIKeyNUPZFGWAEISNLL-OEAKJJBVSA-N
MW529.96 g/mol
LogP5.70
Rot. Bonds4

About 3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one

3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 155565380) has the molecular formula C28H21ClFN5O3 and a molecular weight of 529.96 g/mol. Its IUPAC name is 3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID155565380
Molecular FormulaC28H21ClFN5O3
Molecular Weight529.96 g/mol
Exact Mass529.13
IUPAC Name3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESC/C(=C1/c2ccc(Cn3c(C4CC4)nc4c(Cl)nccc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIInChI=1S/C28H21ClFN5O3/c1-14(26-33-28(36)38-34-26)23-19-6-2-15(10-17(19)13-37-22-11-18(30)5-7-20(22)23)12-35-21-8-9-31-25(29)24(21)32-27(35)16-3-4-16/h2,5-11,16H,3-4,12-13H2,1H3,(H,33,34,36)/b23-14+
InChIKeyNUPZFGWAEISNLL-OEAKJJBVSA-N
XLogP5.70
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.96
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (CID 155565380) is 3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is C/C(=C1/c2ccc(Cn3c(C4CC4)nc4c(Cl)nccc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1.
What is the InChIKey of 3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is NUPZFGWAEISNLL-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H21ClFN5O3/c1-14(26-33-28(36)38-34-26)23-19-6-2-15(10-17(19)13-37-22-11-18(30)5-7-20(22)23)12-35-21-8-9-31-25(29)24(21)32-27(35)16-3-4-16/h2,5-11,16H,3-4,12-13H2,1H3,(H,33,34,36)/b23-14+.
What are the key properties of 3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 529.96 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 155565380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).