(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide

C15H23BrN2O — CID 3060327

IUPAC(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide
SMILESBr.O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C15H22N2O.BrH/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14;/h1,7,11-13,15H,2-6,8-10H2;1H/t11-,12+,13+,15-;/m0./s1
InChIKeyNBBQEIQEBNYSFK-PUILLJIJSA-N
MW327.27 g/mol
LogP2.23
Rot. Bonds

About (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide

(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide (PubChem CID 3060327) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide.

Molecular Properties

Compound Name(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide
PubChem CID3060327
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide
SMILESBr.O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C15H22N2O.BrH/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14;/h1,7,11-13,15H,2-6,8-10H2;1H/t11-,12+,13+,15-;/m0./s1
InChIKeyNBBQEIQEBNYSFK-PUILLJIJSA-N
XLogP2.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide?
The IUPAC name of (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide (CID 3060327) is (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide.
What is the SMILES notation for (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide?
The canonical SMILES for (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide is Br.O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34.
What is the InChIKey of (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide?
The InChIKey is NBBQEIQEBNYSFK-PUILLJIJSA-N. The full InChI is InChI=1S/C15H22N2O.BrH/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14;/h1,7,11-13,15H,2-6,8-10H2;1H/t11-,12+,13+,15-;/m0./s1.
What are the key properties of (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide?
(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide has a molecular weight of 327.27 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one;hydrobromide is sourced from PubChem (CID 3060327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).