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

C21H22N2O2 — CID 154571867

IUPAC(1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3ccccc3)CC[C@]23OC[C@@H](c2ccccc2)N13
InChIInChI=1S/C21H22N2O2/c24-20-13-19-21(11-12-22(19)14-16-7-3-1-4-8-16)23(20)18(15-25-21)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-,19+,21-/m0/s1
InChIKeyWNADESGVTCLHDV-ZVDOUQERSA-N
MW334.42 g/mol
LogP2.96
Rot. Bonds3

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

(1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154571867) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154571867
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3ccccc3)CC[C@]23OC[C@@H](c2ccccc2)N13
InChIInChI=1S/C21H22N2O2/c24-20-13-19-21(11-12-22(19)14-16-7-3-1-4-8-16)23(20)18(15-25-21)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-,19+,21-/m0/s1
InChIKeyWNADESGVTCLHDV-ZVDOUQERSA-N
XLogP2.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816070
(1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816468
(1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823578
(1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155510061
(1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816810
(1S,4R,8R)-9-benzoyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155502770
(1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154820633
(1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822712
(1S,4R,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154824002
(1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155501133
(1S,4R,8R)-9-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155493534

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154571867) is (1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C1C[C@H]2N(Cc3ccccc3)CC[C@]23OC[C@@H](c2ccccc2)N13.
What is the InChIKey of (1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is WNADESGVTCLHDV-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-20-13-19-21(11-12-22(19)14-16-7-3-1-4-8-16)23(20)18(15-25-21)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-,19+,21-/m0/s1.
What are the key properties of (1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 334.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154571867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).