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

C11H11Br2N5O2 — CID 14351174

IUPAC3-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
SMILESNC1=NC23N(CCCC2(O)N1)C(=O)c1cc(Br)c(Br)n13
InChIInChI=1S/C11H11Br2N5O2/c12-5-4-6-8(19)17-3-1-2-10(20)11(17,16-9(14)15-10)18(6)7(5)13/h4,20H,1-3H2,(H3,14,15,16)
InChIKeyLERJEFMIFQBNIN-UHFFFAOYSA-N
MW405.05 g/mol
LogP0.48
Rot. Bonds

About 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

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 (PubChem CID 14351174) has the molecular formula C11H11Br2N5O2 and a molecular weight of 405.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID14351174
Molecular FormulaC11H11Br2N5O2
Molecular Weight405.05 g/mol
Exact Mass402.93
IUPAC Name3-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
SMILESNC1=NC23N(CCCC2(O)N1)C(=O)c1cc(Br)c(Br)n13
InChIInChI=1S/C11H11Br2N5O2/c12-5-4-6-8(19)17-3-1-2-10(20)11(17,16-9(14)15-10)18(6)7(5)13/h4,20H,1-3H2,(H3,14,15,16)
InChIKeyLERJEFMIFQBNIN-UHFFFAOYSA-N
XLogP0.48
TPSA95.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.05
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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
(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
3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 102774583
(3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one
CID 131053680
4-(3-bromo-5-chloro-2-pyridinyl)piperazine-2,6-dione
CID 114837207
5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline
CID 63216322
1-[2-amino-5-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone
CID 113433026
(3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 128564387
6'-bromo-8'-chloro-2'-methylspiro[cyclobutane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
CID 139387352
4,6-dichloro-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 162361619

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1=NC23N(CCCC2(O)N1)C(=O)c1cc(Br)c(Br)n13.
What is the InChIKey of 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?
The InChIKey is LERJEFMIFQBNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N5O2/c12-5-4-6-8(19)17-3-1-2-10(20)11(17,16-9(14)15-10)18(6)7(5)13/h4,20H,1-3H2,(H3,14,15,16).
What are the key properties of 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?
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 has a molecular weight of 405.05 g/mol, XLogP of 0.48, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14351174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).