4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one

C22H27N3O3 — CID 101013908

IUPAC4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESCCC1=NO[C@@H](C(=O)N2C3CC4CCC3(C(=O)N2c2ccccc2)C4(C)C)C1
InChIInChI=1S/C22H27N3O3/c1-4-15-13-17(28-23-15)19(26)25-18-12-14-10-11-22(18,21(14,2)3)20(27)24(25)16-8-6-5-7-9-16/h5-9,14,17-18H,4,10-13H2,1-3H3/t14?,17-,18?,22?/m1/s1
InChIKeyKLDMPCZQTPMYBB-MNWXJWKNSA-N
MW381.48 g/mol
LogP3.53
Rot. Bonds3

About 4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one

4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (PubChem CID 101013908) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.

Molecular Properties

Compound Name4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
PubChem CID101013908
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESCCC1=NO[C@@H](C(=O)N2C3CC4CCC3(C(=O)N2c2ccccc2)C4(C)C)C1
InChIInChI=1S/C22H27N3O3/c1-4-15-13-17(28-23-15)19(26)25-18-12-14-10-11-22(18,21(14,2)3)20(27)24(25)16-8-6-5-7-9-16/h5-9,14,17-18H,4,10-13H2,1-3H3/t14?,17-,18?,22?/m1/s1
InChIKeyKLDMPCZQTPMYBB-MNWXJWKNSA-N
XLogP3.53
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-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 4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The IUPAC name of 4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (CID 101013908) is 4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.
What is the SMILES notation for 4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The canonical SMILES for 4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is CCC1=NO[C@@H](C(=O)N2C3CC4CCC3(C(=O)N2c2ccccc2)C4(C)C)C1.
What is the InChIKey of 4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The InChIKey is KLDMPCZQTPMYBB-MNWXJWKNSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-15-13-17(28-23-15)19(26)25-18-12-14-10-11-22(18,21(14,2)3)20(27)24(25)16-8-6-5-7-9-16/h5-9,14,17-18H,4,10-13H2,1-3H3/t14?,17-,18?,22?/m1/s1.
What are the key properties of 4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one has a molecular weight of 381.48 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is sourced from PubChem (CID 101013908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).