1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine

C18H20ClFN2O2 — CID 155623335

IUPAC1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine
SMILESC=C[C@@]1(C)C[C@@H](n2ccc3c(Cl)ncc(F)c32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H20ClFN2O2/c1-5-18(4)8-12(14-15(18)24-17(2,3)23-14)22-7-6-10-13(22)11(20)9-21-16(10)19/h5-7,9,12,14-15H,1,8H2,2-4H3/t12-,14+,15+,18+/m1/s1
InChIKeyBOEQRMNUPBZASX-FHIHXZLISA-N
MW350.82 g/mol
LogP4.49
Rot. Bonds2

About 1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine

1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine (PubChem CID 155623335) has the molecular formula C18H20ClFN2O2 and a molecular weight of 350.82 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine
PubChem CID155623335
Molecular FormulaC18H20ClFN2O2
Molecular Weight350.82 g/mol
Exact Mass350.12
IUPAC Name1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine
SMILESC=C[C@@]1(C)C[C@@H](n2ccc3c(Cl)ncc(F)c32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H20ClFN2O2/c1-5-18(4)8-12(14-15(18)24-17(2,3)23-14)22-7-6-10-13(22)11(20)9-21-16(10)19/h5-7,9,12,14-15H,1,8H2,2-4H3/t12-,14+,15+,18+/m1/s1
InChIKeyBOEQRMNUPBZASX-FHIHXZLISA-N
XLogP4.49
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine?
The IUPAC name of 1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine (CID 155623335) is 1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine.
What is the SMILES notation for 1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine?
The canonical SMILES for 1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine is C=C[C@@]1(C)C[C@@H](n2ccc3c(Cl)ncc(F)c32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine?
The InChIKey is BOEQRMNUPBZASX-FHIHXZLISA-N. The full InChI is InChI=1S/C18H20ClFN2O2/c1-5-18(4)8-12(14-15(18)24-17(2,3)23-14)22-7-6-10-13(22)11(20)9-21-16(10)19/h5-7,9,12,14-15H,1,8H2,2-4H3/t12-,14+,15+,18+/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine?
1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine has a molecular weight of 350.82 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloro-7-fluoropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 155623335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).