(3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine

C17H19BrFNO — CID 122689841

IUPAC(3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine
SMILESFc1ccc(C(C2CCOCC2)[C@H]2C=C(Br)C=NC2)cc1
InChIInChI=1S/C17H19BrFNO/c18-15-9-14(10-20-11-15)17(13-5-7-21-8-6-13)12-1-3-16(19)4-2-12/h1-4,9,11,13-14,17H,5-8,10H2/t14-,17?/m0/s1
InChIKeyKQELGQZWKKPFKH-MBIQTGHCSA-N
MW352.25 g/mol
LogP4.32
Rot. Bonds3

About (3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine

(3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine (PubChem CID 122689841) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is (3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine.

Molecular Properties

Compound Name(3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine
PubChem CID122689841
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name(3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine
SMILESFc1ccc(C(C2CCOCC2)[C@H]2C=C(Br)C=NC2)cc1
InChIInChI=1S/C17H19BrFNO/c18-15-9-14(10-20-11-15)17(13-5-7-21-8-6-13)12-1-3-16(19)4-2-12/h1-4,9,11,13-14,17H,5-8,10H2/t14-,17?/m0/s1
InChIKeyKQELGQZWKKPFKH-MBIQTGHCSA-N
XLogP4.32
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine?
The IUPAC name of (3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine (CID 122689841) is (3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine.
What is the SMILES notation for (3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine?
The canonical SMILES for (3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine is Fc1ccc(C(C2CCOCC2)[C@H]2C=C(Br)C=NC2)cc1.
What is the InChIKey of (3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine?
The InChIKey is KQELGQZWKKPFKH-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H19BrFNO/c18-15-9-14(10-20-11-15)17(13-5-7-21-8-6-13)12-1-3-16(19)4-2-12/h1-4,9,11,13-14,17H,5-8,10H2/t14-,17?/m0/s1.
What are the key properties of (3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine?
(3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine has a molecular weight of 352.25 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine is sourced from PubChem (CID 122689841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).