(1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one

C21H26N2O3 — CID 11360208

IUPAC(1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESC[C@H]1O[C@]1(C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C
InChIInChI=1S/C21H26N2O3/c1-13-20(4,26-13)17(24)23-16-12-14-10-11-21(16,19(14,2)3)18(25)22(23)15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3/t13-,14-,16-,20+,21+/m1/s1
InChIKeyADAWXELDBXVPQD-LRTPJRCMSA-N
MW354.45 g/mol
LogP3.15
Rot. Bonds2

About (1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one

(1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (PubChem CID 11360208) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.

Molecular Properties

Compound Name(1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
PubChem CID11360208
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESC[C@H]1O[C@]1(C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C
InChIInChI=1S/C21H26N2O3/c1-13-20(4,26-13)17(24)23-16-12-14-10-11-21(16,19(14,2)3)18(25)22(23)15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3/t13-,14-,16-,20+,21+/m1/s1
InChIKeyADAWXELDBXVPQD-LRTPJRCMSA-N
XLogP3.15
TPSA53.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The IUPAC name of (1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (CID 11360208) is (1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.
What is the SMILES notation for (1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The canonical SMILES for (1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is C[C@H]1O[C@]1(C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C.
What is the InChIKey of (1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The InChIKey is ADAWXELDBXVPQD-LRTPJRCMSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13-20(4,26-13)17(24)23-16-12-14-10-11-21(16,19(14,2)3)18(25)22(23)15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3/t13-,14-,16-,20+,21+/m1/s1.
What are the key properties of (1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
(1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one has a molecular weight of 354.45 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is sourced from PubChem (CID 11360208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).