(4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C18H21BrN2O4 — CID 158637394

IUPAC(4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(O)(c4ccc(Br)cc4)C3)C[C@H]2C1
InChIInChI=1S/C18H21BrN2O4/c19-14-3-1-13(2-4-14)18(24)10-21(11-18)17(23)20-6-5-16-12(8-20)7-15(22)9-25-16/h1-4,12,16,24H,5-11H2/t12-,16+/m1/s1
InChIKeyHZYBNMRTUCYLCI-WBMJQRKESA-N
MW409.28 g/mol
LogP1.75
Rot. Bonds1

About (4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158637394) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158637394
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Name(4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(O)(c4ccc(Br)cc4)C3)C[C@H]2C1
InChIInChI=1S/C18H21BrN2O4/c19-14-3-1-13(2-4-14)18(24)10-21(11-18)17(23)20-6-5-16-12(8-20)7-15(22)9-25-16/h1-4,12,16,24H,5-11H2/t12-,16+/m1/s1
InChIKeyHZYBNMRTUCYLCI-WBMJQRKESA-N
XLogP1.75
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158637394) is (4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC(O)(c4ccc(Br)cc4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is HZYBNMRTUCYLCI-WBMJQRKESA-N. The full InChI is InChI=1S/C18H21BrN2O4/c19-14-3-1-13(2-4-14)18(24)10-21(11-18)17(23)20-6-5-16-12(8-20)7-15(22)9-25-16/h1-4,12,16,24H,5-11H2/t12-,16+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 409.28 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-(4-bromophenyl)-3-hydroxyazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158637394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).