[(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid

C30H23BrN6O3 — CID 70663879

IUPAC[(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc(-c4cnc5cc(Br)ccc5n4)cc2)[nH]1)C3
InChIInChI=1S/C30H23BrN6O3/c31-20-9-11-21-23(13-20)32-14-24(34-21)16-4-6-17(7-5-16)25-15-33-28(35-25)26-12-19-3-1-2-18-8-10-22(36-30(39)40)29(38)37(26)27(18)19/h1-7,9,11,13-15,22,26,36H,8,10,12H2,(H,33,35)(H,39,40)/t22-,26-/m0/s1
InChIKeyRWWLJILZJHMBRQ-NVQXNPDNSA-N
MW595.46 g/mol
LogP5.66
Rot. Bonds4

About [(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid

[(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid (PubChem CID 70663879) has the molecular formula C30H23BrN6O3 and a molecular weight of 595.46 g/mol. Its IUPAC name is [(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid
PubChem CID70663879
Molecular FormulaC30H23BrN6O3
Molecular Weight595.46 g/mol
Exact Mass594.10
IUPAC Name[(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc(-c4cnc5cc(Br)ccc5n4)cc2)[nH]1)C3
InChIInChI=1S/C30H23BrN6O3/c31-20-9-11-21-23(13-20)32-14-24(34-21)16-4-6-17(7-5-16)25-15-33-28(35-25)26-12-19-3-1-2-18-8-10-22(36-30(39)40)29(38)37(26)27(18)19/h1-7,9,11,13-15,22,26,36H,8,10,12H2,(H,33,35)(H,39,40)/t22-,26-/m0/s1
InChIKeyRWWLJILZJHMBRQ-NVQXNPDNSA-N
XLogP5.66
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.46
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid?
The IUPAC name of [(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid (CID 70663879) is [(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid.
What is the SMILES notation for [(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid?
The canonical SMILES for [(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid is O=C(O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc(-c4cnc5cc(Br)ccc5n4)cc2)[nH]1)C3.
What is the InChIKey of [(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid?
The InChIKey is RWWLJILZJHMBRQ-NVQXNPDNSA-N. The full InChI is InChI=1S/C30H23BrN6O3/c31-20-9-11-21-23(13-20)32-14-24(34-21)16-4-6-17(7-5-16)25-15-33-28(35-25)26-12-19-3-1-2-18-8-10-22(36-30(39)40)29(38)37(26)27(18)19/h1-7,9,11,13-15,22,26,36H,8,10,12H2,(H,33,35)(H,39,40)/t22-,26-/m0/s1.
What are the key properties of [(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid?
[(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid has a molecular weight of 595.46 g/mol, XLogP of 5.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,11S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid is sourced from PubChem (CID 70663879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).