(1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one

C16H19BrN2O — CID 44825844

IUPAC(1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one
SMILESCN1CC[C@@H]2C(=O)N3CCc4ccc(Br)cc4[C@@H]3C[C@@H]21
InChIInChI=1S/C16H19BrN2O/c1-18-6-5-12-14(18)9-15-13-8-11(17)3-2-10(13)4-7-19(15)16(12)20/h2-3,8,12,14-15H,4-7,9H2,1H3/t12-,14-,15-/m0/s1
InChIKeyXWGOHUGLYAKHEB-QEJZJMRPSA-N
MW335.25 g/mol
LogP2.60
Rot. Bonds

About (1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one

(1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one (PubChem CID 44825844) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is (1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one
PubChem CID44825844
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name(1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one
SMILESCN1CC[C@@H]2C(=O)N3CCc4ccc(Br)cc4[C@@H]3C[C@@H]21
InChIInChI=1S/C16H19BrN2O/c1-18-6-5-12-14(18)9-15-13-8-11(17)3-2-10(13)4-7-19(15)16(12)20/h2-3,8,12,14-15H,4-7,9H2,1H3/t12-,14-,15-/m0/s1
InChIKeyXWGOHUGLYAKHEB-QEJZJMRPSA-N
XLogP2.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one?
The IUPAC name of (1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one (CID 44825844) is (1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one?
The canonical SMILES for (1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one is CN1CC[C@@H]2C(=O)N3CCc4ccc(Br)cc4[C@@H]3C[C@@H]21.
What is the InChIKey of (1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one?
The InChIKey is XWGOHUGLYAKHEB-QEJZJMRPSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-18-6-5-12-14(18)9-15-13-8-11(17)3-2-10(13)4-7-19(15)16(12)20/h2-3,8,12,14-15H,4-7,9H2,1H3/t12-,14-,15-/m0/s1.
What are the key properties of (1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one?
(1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one has a molecular weight of 335.25 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,16S)-4-bromo-15-methyl-10,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-11-one is sourced from PubChem (CID 44825844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).