(1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one

C11H12Br2N5O+ — CID 134942221

IUPAC(1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one
SMILESNC1=[NH+][C@@H]2n3c(cc(Br)c3Br)C(=O)N3CCC[C@@]23N1
InChIInChI=1S/C11H11Br2N5O/c12-5-4-6-8(19)17-3-1-2-11(17)9(15-10(14)16-11)18(6)7(5)13/h4,9H,1-3H2,(H3,14,15,16)/p+1/t9-,11+/m1/s1
InChIKeyMKCFBJDWCJAOTN-KOLCDFICSA-O
MW390.06 g/mol
LogP-0.54
Rot. Bonds

About (1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one

(1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one (PubChem CID 134942221) has the molecular formula C11H12Br2N5O+ and a molecular weight of 390.06 g/mol. Its IUPAC name is (1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one.

Molecular Properties

Compound Name(1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one
PubChem CID134942221
Molecular FormulaC11H12Br2N5O+
Molecular Weight390.06 g/mol
Exact Mass387.94
IUPAC Name(1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one
SMILESNC1=[NH+][C@@H]2n3c(cc(Br)c3Br)C(=O)N3CCC[C@@]23N1
InChIInChI=1S/C11H11Br2N5O/c12-5-4-6-8(19)17-3-1-2-11(17)9(15-10(14)16-11)18(6)7(5)13/h4,9H,1-3H2,(H3,14,15,16)/p+1/t9-,11+/m1/s1
InChIKeyMKCFBJDWCJAOTN-KOLCDFICSA-O
XLogP-0.54
TPSA77.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.06
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one with MolForge

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Related Compounds

(1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride
CID 171120061
3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one
CID 14351174
(1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid
CID 25136827
ethyl 2-(6,7-dibromo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl)acetate
CID 11014382
(1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione
CID 53359991
(1R,5S)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),7-trien-11-one;formic acid
CID 46176623
5-(2-amino-1H-imidazol-5-yl)-7,8-dibromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one
CID 20647864
2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512373
(4-amino-2-bromophenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 155490138
3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 102774583
3-cyclopropyl-1-(2,4-dibromophenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64965325
4-(4-amino-2,6-dibromophenyl)sulfonylpiperazine-2,6-dione
CID 66083097

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one?
The IUPAC name of (1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one (CID 134942221) is (1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one.
What is the SMILES notation for (1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one?
The canonical SMILES for (1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one is NC1=[NH+][C@@H]2n3c(cc(Br)c3Br)C(=O)N3CCC[C@@]23N1.
What is the InChIKey of (1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one?
The InChIKey is MKCFBJDWCJAOTN-KOLCDFICSA-O. The full InChI is InChI=1S/C11H11Br2N5O/c12-5-4-6-8(19)17-3-1-2-11(17)9(15-10(14)16-11)18(6)7(5)13/h4,9H,1-3H2,(H3,14,15,16)/p+1/t9-,11+/m1/s1.
What are the key properties of (1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one?
(1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one has a molecular weight of 390.06 g/mol, XLogP of -0.54, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one is sourced from PubChem (CID 134942221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).