(1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene

C16H18BrN3 — CID 14905314

IUPAC(1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nn(-c3cccc(Br)n3)cc12
InChIInChI=1S/C16H18BrN3/c1-15(2)11-7-8-16(15,3)14-10(11)9-20(19-14)13-6-4-5-12(17)18-13/h4-6,9,11H,7-8H2,1-3H3/t11-,16+/m1/s1
InChIKeyYYDNELWCWZSBKZ-BZNIZROVSA-N
MW332.25 g/mol
LogP4.20
Rot. Bonds1

About (1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene

(1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene (PubChem CID 14905314) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is (1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene.

Molecular Properties

Compound Name(1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene
PubChem CID14905314
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name(1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nn(-c3cccc(Br)n3)cc12
InChIInChI=1S/C16H18BrN3/c1-15(2)11-7-8-16(15,3)14-10(11)9-20(19-14)13-6-4-5-12(17)18-13/h4-6,9,11H,7-8H2,1-3H3/t11-,16+/m1/s1
InChIKeyYYDNELWCWZSBKZ-BZNIZROVSA-N
XLogP4.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene?
The IUPAC name of (1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene (CID 14905314) is (1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene.
What is the SMILES notation for (1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene?
The canonical SMILES for (1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene is CC1(C)[C@@H]2CC[C@@]1(C)c1nn(-c3cccc(Br)n3)cc12.
What is the InChIKey of (1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene?
The InChIKey is YYDNELWCWZSBKZ-BZNIZROVSA-N. The full InChI is InChI=1S/C16H18BrN3/c1-15(2)11-7-8-16(15,3)14-10(11)9-20(19-14)13-6-4-5-12(17)18-13/h4-6,9,11H,7-8H2,1-3H3/t11-,16+/m1/s1.
What are the key properties of (1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene?
(1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene has a molecular weight of 332.25 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene is sourced from PubChem (CID 14905314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).