[(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid

C26H23BrN4O3 — CID 70663946

IUPAC[(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](c1ncc(-c2ccc4cc(Br)ccc4c2)[nH]1)C3
InChIInChI=1S/C26H23BrN4O3/c27-19-5-3-15-9-17(2-1-16(15)10-19)21-12-28-25(29-21)18-11-22(32)23-20(30-26(33)34)6-4-14-7-8-31(13-18)24(14)23/h1-3,5,7-10,12,18,20,23,30H,4,6,11,13H2,(H,28,29)(H,33,34)/t18-,20-,23?/m0/s1
InChIKeyCAKBZQTYNLKEST-ZTVINCFESA-N
MW519.40 g/mol
LogP5.22
Rot. Bonds3

About [(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid

[(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid (PubChem CID 70663946) has the molecular formula C26H23BrN4O3 and a molecular weight of 519.40 g/mol. Its IUPAC name is [(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid.

Molecular Properties

Compound Name[(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid
PubChem CID70663946
Molecular FormulaC26H23BrN4O3
Molecular Weight519.40 g/mol
Exact Mass518.10
IUPAC Name[(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](c1ncc(-c2ccc4cc(Br)ccc4c2)[nH]1)C3
InChIInChI=1S/C26H23BrN4O3/c27-19-5-3-15-9-17(2-1-16(15)10-19)21-12-28-25(29-21)18-11-22(32)23-20(30-26(33)34)6-4-14-7-8-31(13-18)24(14)23/h1-3,5,7-10,12,18,20,23,30H,4,6,11,13H2,(H,28,29)(H,33,34)/t18-,20-,23?/m0/s1
InChIKeyCAKBZQTYNLKEST-ZTVINCFESA-N
XLogP5.22
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.40
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid?
The IUPAC name of [(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid (CID 70663946) is [(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid.
What is the SMILES notation for [(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid?
The canonical SMILES for [(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid is O=C(O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](c1ncc(-c2ccc4cc(Br)ccc4c2)[nH]1)C3.
What is the InChIKey of [(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid?
The InChIKey is CAKBZQTYNLKEST-ZTVINCFESA-N. The full InChI is InChI=1S/C26H23BrN4O3/c27-19-5-3-15-9-17(2-1-16(15)10-19)21-12-28-25(29-21)18-11-22(32)23-20(30-26(33)34)6-4-14-7-8-31(13-18)24(14)23/h1-3,5,7-10,12,18,20,23,30H,4,6,11,13H2,(H,28,29)(H,33,34)/t18-,20-,23?/m0/s1.
What are the key properties of [(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid?
[(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid has a molecular weight of 519.40 g/mol, XLogP of 5.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid is sourced from PubChem (CID 70663946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).