(1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H21BrN2O3 — CID 1353885

About (1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 1353885) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is (1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 1353885
• Molecular Formula: C19H21BrN2O3
• Molecular Weight: 405.29 g/mol
• Exact Mass: 404.07
• IUPAC Name: (1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1cc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(Br)c1O
• InChI: InChI=1S/C19H21BrN2O3/c1-25-17-7-12(6-15(20)19(17)24)8-21-9-13-5-14(11-21)16-3-2-4-18(23)22(16)10-13/h2-4,6-7,13-14,24H,5,8-11H2,1H3/t13-,14+/m1/s1
• InChIKey: CFDBOLQTHZTVLZ-KGLIPLIRSA-N
• XLogP: 2.94
• TPSA: 54.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.29
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 1353885) is (1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(Br)c1O.

What is the InChIKey of (1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is CFDBOLQTHZTVLZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-25-17-7-12(6-15(20)19(17)24)8-21-9-13-5-14(11-21)16-3-2-4-18(23)22(16)10-13/h2-4,6-7,13-14,24H,5,8-11H2,1H3/t13-,14+/m1/s1.

What are the key properties of (1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 405.29 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 1353885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).