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

C22H28N2O3 — CID 154822712

IUPAC(1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(CC1CCCCC1)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C22H28N2O3/c25-20(13-16-7-3-1-4-8-16)23-12-11-22-19(23)14-21(26)24(22)18(15-27-22)17-9-5-2-6-10-17/h2,5-6,9-10,16,18-19H,1,3-4,7-8,11-15H2/t18-,19+,22-/m0/s1
InChIKeyOXYDFWDGWLUEFM-JQVVWYNYSA-N
MW368.48 g/mol
LogP3.26
Rot. Bonds3

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

(1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154822712) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154822712
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(CC1CCCCC1)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C22H28N2O3/c25-20(13-16-7-3-1-4-8-16)23-12-11-22-19(23)14-21(26)24(22)18(15-27-22)17-9-5-2-6-10-17/h2,5-6,9-10,16,18-19H,1,3-4,7-8,11-15H2/t18-,19+,22-/m0/s1
InChIKeyOXYDFWDGWLUEFM-JQVVWYNYSA-N
XLogP3.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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-[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-[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-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155502686
(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
(1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154571867
(1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155506694
(1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154818065
(1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822397
(1S,4R,8R)-9-(4-hydroxy-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822926
(1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154817569

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154822712) is (1S,4R,8R)-9-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C(CC1CCCCC1)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13.
What is the InChIKey of (1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is OXYDFWDGWLUEFM-JQVVWYNYSA-N. The full InChI is InChI=1S/C22H28N2O3/c25-20(13-16-7-3-1-4-8-16)23-12-11-22-19(23)14-21(26)24(22)18(15-27-22)17-9-5-2-6-10-17/h2,5-6,9-10,16,18-19H,1,3-4,7-8,11-15H2/t18-,19+,22-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 368.48 g/mol, XLogP of 3.26, 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-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154822712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).