(1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C18H19N3O2 — CID 10638622

IUPAC(1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC#CCCCC1[C@H]2CC[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C18H19N3O2/c1-2-3-5-10-14-15-11-12-16(14)21-18(23)19(17(22)20(15)21)13-8-6-4-7-9-13/h1,4,6-9,14-16H,3,5,10-12H2/t14?,15-,16+
InChIKeyBXJQVTAJCQVQSW-MQVJKMGUSA-N
MW309.37 g/mol
LogP2.11
Rot. Bonds4

About (1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 10638622) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID10638622
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC#CCCCC1[C@H]2CC[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C18H19N3O2/c1-2-3-5-10-14-15-11-12-16(14)21-18(23)19(17(22)20(15)21)13-8-6-4-7-9-13/h1,4,6-9,14-16H,3,5,10-12H2/t14?,15-,16+
InChIKeyBXJQVTAJCQVQSW-MQVJKMGUSA-N
XLogP2.11
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 10638622) is (1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione is C#CCCCC1[C@H]2CC[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12.
What is the InChIKey of (1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is BXJQVTAJCQVQSW-MQVJKMGUSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-2-3-5-10-14-15-11-12-16(14)21-18(23)19(17(22)20(15)21)13-8-6-4-7-9-13/h1,4,6-9,14-16H,3,5,10-12H2/t14?,15-,16+.
What are the key properties of (1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 309.37 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 10638622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).