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

C20H24N2O2 — CID 15496843

IUPAC(1S,5R,7R)-4-[(E)-but-2-enoyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESC/C=C/C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C
InChIInChI=1S/C20H24N2O2/c1-4-8-17(23)22-16-13-14-11-12-20(16,19(14,2)3)18(24)21(22)15-9-6-5-7-10-15/h4-10,14,16H,11-13H2,1-3H3/b8-4+/t14-,16-,20+/m1/s1
InChIKeyIDSNVVNQEODWHL-SZGMFRDWSA-N
MW324.42 g/mol
LogP3.55
Rot. Bonds2

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

(1S,5R,7R)-4-[(E)-but-2-enoyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (PubChem CID 15496843) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1S,5R,7R)-4-[(E)-but-2-enoyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.

Molecular Properties

Compound Name(1S,5R,7R)-4-[(E)-but-2-enoyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
PubChem CID15496843
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(1S,5R,7R)-4-[(E)-but-2-enoyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESC/C=C/C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C
InChIInChI=1S/C20H24N2O2/c1-4-8-17(23)22-16-13-14-11-12-20(16,19(14,2)3)18(24)21(22)15-9-6-5-7-10-15/h4-10,14,16H,11-13H2,1-3H3/b8-4+/t14-,16-,20+/m1/s1
InChIKeyIDSNVVNQEODWHL-SZGMFRDWSA-N
XLogP3.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-4-[(E)-but-2-enoyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The IUPAC name of (1S,5R,7R)-4-[(E)-but-2-enoyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (CID 15496843) is (1S,5R,7R)-4-[(E)-but-2-enoyl]-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-[(E)-but-2-enoyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The canonical SMILES for (1S,5R,7R)-4-[(E)-but-2-enoyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is C/C=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-[(E)-but-2-enoyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The InChIKey is IDSNVVNQEODWHL-SZGMFRDWSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-4-8-17(23)22-16-13-14-11-12-20(16,19(14,2)3)18(24)21(22)15-9-6-5-7-10-15/h4-10,14,16H,11-13H2,1-3H3/b8-4+/t14-,16-,20+/m1/s1.
What are the key properties of (1S,5R,7R)-4-[(E)-but-2-enoyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
(1S,5R,7R)-4-[(E)-but-2-enoyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one has a molecular weight of 324.42 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-4-[(E)-but-2-enoyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is sourced from PubChem (CID 15496843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).