1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one

C18H23BrN2O2 — CID 46902465

IUPAC1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O2/c1-3-4-5-18(22)21-11-14-12-23-20(2)16(14)10-17(21)13-6-8-15(19)9-7-13/h3,6-9,14,16-17H,1,4-5,10-12H2,2H3/t14-,16-,17-/m0/s1
InChIKeyAYRWBDMFNYQJKT-XIRDDKMYSA-N
MW379.30 g/mol
LogP3.55
Rot. Bonds4

About 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one

1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one (PubChem CID 46902465) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one
PubChem CID46902465
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Name1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O2/c1-3-4-5-18(22)21-11-14-12-23-20(2)16(14)10-17(21)13-6-8-15(19)9-7-13/h3,6-9,14,16-17H,1,4-5,10-12H2,2H3/t14-,16-,17-/m0/s1
InChIKeyAYRWBDMFNYQJKT-XIRDDKMYSA-N
XLogP3.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one?
The IUPAC name of 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one (CID 46902465) is 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one?
The canonical SMILES for 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one is C=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one?
The InChIKey is AYRWBDMFNYQJKT-XIRDDKMYSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-3-4-5-18(22)21-11-14-12-23-20(2)16(14)10-17(21)13-6-8-15(19)9-7-13/h3,6-9,14,16-17H,1,4-5,10-12H2,2H3/t14-,16-,17-/m0/s1.
What are the key properties of 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one?
1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one has a molecular weight of 379.30 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one is sourced from PubChem (CID 46902465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).