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

C22H28N2O3 — CID 11451484

IUPAC(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESCC(C)[C@@H]1O[C@H]1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C
InChIInChI=1S/C22H28N2O3/c1-13(2)17-18(27-17)19(25)24-16-12-14-10-11-22(16,21(14,3)4)20(26)23(24)15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12H2,1-4H3/t14-,16-,17+,18-,22+/m1/s1
InChIKeyGPQCCZGWKHFFKV-ZEENSLDLSA-N
MW368.48 g/mol
LogP3.40
Rot. Bonds3

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

(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (PubChem CID 11451484) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.

Molecular Properties

Compound Name(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
PubChem CID11451484
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESCC(C)[C@@H]1O[C@H]1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C
InChIInChI=1S/C22H28N2O3/c1-13(2)17-18(27-17)19(25)24-16-12-14-10-11-22(16,21(14,3)4)20(26)23(24)15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12H2,1-4H3/t14-,16-,17+,18-,22+/m1/s1
InChIKeyGPQCCZGWKHFFKV-ZEENSLDLSA-N
XLogP3.40
TPSA53.15 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 ≤ 53.40
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)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The IUPAC name of (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (CID 11451484) is (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.
What is the SMILES notation for (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The canonical SMILES for (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is CC(C)[C@@H]1O[C@H]1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C.
What is the InChIKey of (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The InChIKey is GPQCCZGWKHFFKV-ZEENSLDLSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-13(2)17-18(27-17)19(25)24-16-12-14-10-11-22(16,21(14,3)4)20(26)23(24)15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12H2,1-4H3/t14-,16-,17+,18-,22+/m1/s1.
What are the key properties of (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one has a molecular weight of 368.48 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-[(2R,3S)-3-propan-2-yloxirane-2-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is sourced from PubChem (CID 11451484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).