(11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one

C18H25N3O — CID 504498

IUPAC(11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
SMILESC=CC(C)(C)CN1Cc2c(C)ccc3[nH]c(=O)n(c23)C[C@@H]1C
InChIInChI=1S/C18H25N3O/c1-6-18(4,5)11-20-10-14-12(2)7-8-15-16(14)21(9-13(20)3)17(22)19-15/h6-8,13H,1,9-11H2,2-5H3,(H,19,22)/t13-/m0/s1
InChIKeyHLFNLSFZRFXMNC-ZDUSSCGKSA-N
MW299.42 g/mol
LogP3.05
Rot. Bonds3

About (11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one

(11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one (PubChem CID 504498) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is (11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one.

Molecular Properties

Compound Name(11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
PubChem CID504498
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
SMILESC=CC(C)(C)CN1Cc2c(C)ccc3[nH]c(=O)n(c23)C[C@@H]1C
InChIInChI=1S/C18H25N3O/c1-6-18(4,5)11-20-10-14-12(2)7-8-15-16(14)21(9-13(20)3)17(22)19-15/h6-8,13H,1,9-11H2,2-5H3,(H,19,22)/t13-/m0/s1
InChIKeyHLFNLSFZRFXMNC-ZDUSSCGKSA-N
XLogP3.05
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The IUPAC name of (11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one (CID 504498) is (11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one.
What is the SMILES notation for (11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The canonical SMILES for (11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one is C=CC(C)(C)CN1Cc2c(C)ccc3[nH]c(=O)n(c23)C[C@@H]1C.
What is the InChIKey of (11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The InChIKey is HLFNLSFZRFXMNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N3O/c1-6-18(4,5)11-20-10-14-12(2)7-8-15-16(14)21(9-13(20)3)17(22)19-15/h6-8,13H,1,9-11H2,2-5H3,(H,19,22)/t13-/m0/s1.
What are the key properties of (11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
(11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one has a molecular weight of 299.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one is sourced from PubChem (CID 504498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).