[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone

C19H19FN2O5 — CID 172721417

IUPAC[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone
SMILESO=C(c1ccc(OCO)cn1)N1CC[C@]2(c3cccc(F)c3)OCO[C@@H]2C1
InChIInChI=1S/C19H19FN2O5/c20-14-3-1-2-13(8-14)19-6-7-22(10-17(19)26-12-27-19)18(24)16-5-4-15(9-21-16)25-11-23/h1-5,8-9,17,23H,6-7,10-12H2/t17-,19-/m1/s1
InChIKeyGOIQVKOISAXHGO-IEBWSBKVSA-N
MW374.37 g/mol
LogP1.66
Rot. Bonds4

About [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone

[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone (PubChem CID 172721417) has the molecular formula C19H19FN2O5 and a molecular weight of 374.37 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone
PubChem CID172721417
Molecular FormulaC19H19FN2O5
Molecular Weight374.37 g/mol
Exact Mass374.13
IUPAC Name[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone
SMILESO=C(c1ccc(OCO)cn1)N1CC[C@]2(c3cccc(F)c3)OCO[C@@H]2C1
InChIInChI=1S/C19H19FN2O5/c20-14-3-1-2-13(8-14)19-6-7-22(10-17(19)26-12-27-19)18(24)16-5-4-15(9-21-16)25-11-23/h1-5,8-9,17,23H,6-7,10-12H2/t17-,19-/m1/s1
InChIKeyGOIQVKOISAXHGO-IEBWSBKVSA-N
XLogP1.66
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone with MolForge

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Related Compounds

[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387680
[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone
CID 138473888
[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone
CID 153321321
[(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone
CID 121387464
[(7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387471
[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen
CID 158561479
6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane
CID 158295472
[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone
CID 121387727
[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone
CID 138473969
[7a-(3-chlorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-pyridinyl]methanone
CID 121387753
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387293
[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone
CID 121387508

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone?
The IUPAC name of [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone (CID 172721417) is [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone.
What is the SMILES notation for [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone?
The canonical SMILES for [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone is O=C(c1ccc(OCO)cn1)N1CC[C@]2(c3cccc(F)c3)OCO[C@@H]2C1.
What is the InChIKey of [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone?
The InChIKey is GOIQVKOISAXHGO-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H19FN2O5/c20-14-3-1-2-13(8-14)19-6-7-22(10-17(19)26-12-27-19)18(24)16-5-4-15(9-21-16)25-11-23/h1-5,8-9,17,23H,6-7,10-12H2/t17-,19-/m1/s1.
What are the key properties of [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone?
[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone has a molecular weight of 374.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 172721417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).