(1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C24H28N2O2 — CID 154818301

IUPAC(1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)c1ccc(CN2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)cc1
InChIInChI=1S/C24H28N2O2/c1-17(2)19-10-8-18(9-11-19)15-25-13-12-24-22(25)14-23(27)26(24)21(16-28-24)20-6-4-3-5-7-20/h3-11,17,21-22H,12-16H2,1-2H3/t21-,22+,24-/m0/s1
InChIKeyYVGYPBJWXFXWRQ-ZDXQCDESSA-N
MW376.50 g/mol
LogP4.08
Rot. Bonds4

About (1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154818301) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154818301
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name(1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)c1ccc(CN2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)cc1
InChIInChI=1S/C24H28N2O2/c1-17(2)19-10-8-18(9-11-19)15-25-13-12-24-22(25)14-23(27)26(24)21(16-28-24)20-6-4-3-5-7-20/h3-11,17,21-22H,12-16H2,1-2H3/t21-,22+,24-/m0/s1
InChIKeyYVGYPBJWXFXWRQ-ZDXQCDESSA-N
XLogP4.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154818301) is (1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)c1ccc(CN2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)cc1.
What is the InChIKey of (1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is YVGYPBJWXFXWRQ-ZDXQCDESSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-17(2)19-10-8-18(9-11-19)15-25-13-12-24-22(25)14-23(27)26(24)21(16-28-24)20-6-4-3-5-7-20/h3-11,17,21-22H,12-16H2,1-2H3/t21-,22+,24-/m0/s1.
What are the key properties of (1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 376.50 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154818301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).