(2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one

C19H17BrN4O — CID 70664050

IUPAC(2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one
SMILESN[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1nc2ccc(Br)cc2[nH]1)C3
InChIInChI=1S/C19H17BrN4O/c20-12-5-7-14-15(9-12)23-18(22-14)16-8-11-3-1-2-10-4-6-13(21)19(25)24(16)17(10)11/h1-3,5,7,9,13,16H,4,6,8,21H2,(H,22,23)/t13-,16-/m0/s1
InChIKeyKXTLTVUSKCYBCM-BBRMVZONSA-N
MW397.28 g/mol
LogP3.23
Rot. Bonds1

About (2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one

(2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one (PubChem CID 70664050) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is (2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one.

Molecular Properties

Compound Name(2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one
PubChem CID70664050
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC Name(2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one
SMILESN[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1nc2ccc(Br)cc2[nH]1)C3
InChIInChI=1S/C19H17BrN4O/c20-12-5-7-14-15(9-12)23-18(22-14)16-8-11-3-1-2-10-4-6-13(21)19(25)24(16)17(10)11/h1-3,5,7,9,13,16H,4,6,8,21H2,(H,22,23)/t13-,16-/m0/s1
InChIKeyKXTLTVUSKCYBCM-BBRMVZONSA-N
XLogP3.23
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one?
The IUPAC name of (2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one (CID 70664050) is (2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one.
What is the SMILES notation for (2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one?
The canonical SMILES for (2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one is N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1nc2ccc(Br)cc2[nH]1)C3.
What is the InChIKey of (2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one?
The InChIKey is KXTLTVUSKCYBCM-BBRMVZONSA-N. The full InChI is InChI=1S/C19H17BrN4O/c20-12-5-7-14-15(9-12)23-18(22-14)16-8-11-3-1-2-10-4-6-13(21)19(25)24(16)17(10)11/h1-3,5,7,9,13,16H,4,6,8,21H2,(H,22,23)/t13-,16-/m0/s1.
What are the key properties of (2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one?
(2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one has a molecular weight of 397.28 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-amino-2-(6-bromo-1H-benzimidazol-2-yl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one is sourced from PubChem (CID 70664050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).