(1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one

C23H25BrN2O2 — CID 10599265

IUPAC(1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one
SMILESC[C@H](c1ccccc1)N1C[C@H]2[C@@](Br)(C1)C(=O)N1[C@@H](c3ccccc3)CO[C@]21C
InChIInChI=1S/C23H25BrN2O2/c1-16(17-9-5-3-6-10-17)25-13-20-22(2)26(21(27)23(20,24)15-25)19(14-28-22)18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3/t16-,19-,20-,22-,23+/m1/s1
InChIKeyRXBXQFRZBAYEOI-MDPATALOSA-N
MW441.37 g/mol
LogP4.14
Rot. Bonds3

About (1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one

(1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one (PubChem CID 10599265) has the molecular formula C23H25BrN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is (1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one.

Molecular Properties

Compound Name(1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one
PubChem CID10599265
Molecular FormulaC23H25BrN2O2
Molecular Weight441.37 g/mol
Exact Mass440.11
IUPAC Name(1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one
SMILESC[C@H](c1ccccc1)N1C[C@H]2[C@@](Br)(C1)C(=O)N1[C@@H](c3ccccc3)CO[C@]21C
InChIInChI=1S/C23H25BrN2O2/c1-16(17-9-5-3-6-10-17)25-13-20-22(2)26(21(27)23(20,24)15-25)19(14-28-22)18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3/t16-,19-,20-,22-,23+/m1/s1
InChIKeyRXBXQFRZBAYEOI-MDPATALOSA-N
XLogP4.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one?
The IUPAC name of (1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one (CID 10599265) is (1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one.
What is the SMILES notation for (1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one?
The canonical SMILES for (1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one is C[C@H](c1ccccc1)N1C[C@H]2[C@@](Br)(C1)C(=O)N1[C@@H](c3ccccc3)CO[C@]21C.
What is the InChIKey of (1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one?
The InChIKey is RXBXQFRZBAYEOI-MDPATALOSA-N. The full InChI is InChI=1S/C23H25BrN2O2/c1-16(17-9-5-3-6-10-17)25-13-20-22(2)26(21(27)23(20,24)15-25)19(14-28-22)18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3/t16-,19-,20-,22-,23+/m1/s1.
What are the key properties of (1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one?
(1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one has a molecular weight of 441.37 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one is sourced from PubChem (CID 10599265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).