CID 90056260

C18H15ClFN3O2 — CID 90056260

IUPAC—
SMILESNC1=NC2(CO1)c1cc(-c3cc(Cl)cnc3F)ccc1OCC21CC1
InChIInChI=1S/C18H15ClFN3O2/c19-11-6-12(15(20)22-7-11)10-1-2-14-13(5-10)18(9-25-16(21)23-18)17(3-4-17)8-24-14/h1-2,5-7H,3-4,8-9H2,(H2,21,23)
InChIKeyYLFDDYWNYJPIAU-UHFFFAOYSA-N
MW359.79 g/mol
LogP3.25
Rot. Bonds1

About CID 90056260

CID 90056260 (PubChem CID 90056260) has the molecular formula C18H15ClFN3O2 and a molecular weight of 359.79 g/mol.

Molecular Properties

Compound NameCID 90056260
PubChem CID90056260
Molecular FormulaC18H15ClFN3O2
Molecular Weight359.79 g/mol
Exact Mass359.08
IUPAC Name—
SMILESNC1=NC2(CO1)c1cc(-c3cc(Cl)cnc3F)ccc1OCC21CC1
InChIInChI=1S/C18H15ClFN3O2/c19-11-6-12(15(20)22-7-11)10-1-2-14-13(5-10)18(9-25-16(21)23-18)17(3-4-17)8-24-14/h1-2,5-7H,3-4,8-9H2,(H2,21,23)
InChIKeyYLFDDYWNYJPIAU-UHFFFAOYSA-N
XLogP3.25
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4s)-2'-(3,6-Dihydro-2h-Pyran-4-Yl)-4'-Fluoro-7'-(2-Fluoropyridin-3-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine
CID 45254900
(4r,4a's,10a's)-7'-(5-Chloropyridin-3-Yl)-3',4',4a',10a'-Tetrahydro-1'h-Spiro[1,3-Oxazole-4,5'-Pyrano[3,4-B]chromen]-2-Amine
CID 67950044
(4r,4a's,10a'r)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67950186
(4r,4a'r,10a'r)-7'-(5-Chloropyridin-3-Yl)-3',4',4a',10a'-Tetrahydro-1'h-Spiro[1,3-Oxazole-4,5'-Pyrano[3,4-B]chromen]-2-Amine
CID 67950241
(4r,4a'r,10a's)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67971215
(4S)-2'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 89997709
(4S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 53464695
(4S)-2'-(3,6-dihydro-2H-pyran-5-yl)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 53464942
(4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 53464943
2'-(2-fluoro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248938
(4aS,5R,10aS)-7-(5-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
CID 67950104
(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950202

Frequently Asked Questions

What is the IUPAC name of CID 90056260?
The IUPAC name of CID 90056260 (CID 90056260) is not available.
What is the SMILES notation for CID 90056260?
The canonical SMILES for CID 90056260 is NC1=NC2(CO1)c1cc(-c3cc(Cl)cnc3F)ccc1OCC21CC1.
What is the InChIKey of CID 90056260?
The InChIKey is YLFDDYWNYJPIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2/c19-11-6-12(15(20)22-7-11)10-1-2-14-13(5-10)18(9-25-16(21)23-18)17(3-4-17)8-24-14/h1-2,5-7H,3-4,8-9H2,(H2,21,23).
What are the key properties of CID 90056260?
CID 90056260 has a molecular weight of 359.79 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90056260 is sourced from PubChem (CID 90056260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).