(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

C12H13Br2N5O3 — CID 46176623

IUPAC(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
SMILESNC1=N[C@H]2c3c([nH]c(Br)c3Br)C(=O)N3CCC[C@]23N1.O=CO
InChIInChI=1S/C11H11Br2N5O.CH2O2/c12-5-4-6(15-8(5)13)9(19)18-3-1-2-11(18)7(4)16-10(14)17-11;2-1-3/h7,15H,1-3H2,(H3,14,16,17);1H,(H,2,3)/t7-,11+;/m0./s1
InChIKeyYOBRCFADGDZYMJ-VNYQHEISSA-N
MW435.08 g/mol
LogP1.15
Rot. Bonds

About (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

(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 (PubChem CID 46176623) has the molecular formula C12H13Br2N5O3 and a molecular weight of 435.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46176623
Molecular FormulaC12H13Br2N5O3
Molecular Weight435.08 g/mol
Exact Mass432.94
IUPAC Name(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
SMILESNC1=N[C@H]2c3c([nH]c(Br)c3Br)C(=O)N3CCC[C@]23N1.O=CO
InChIInChI=1S/C11H11Br2N5O.CH2O2/c12-5-4-6(15-8(5)13)9(19)18-3-1-2-11(18)7(4)16-10(14)17-11;2-1-3/h7,15H,1-3H2,(H3,14,16,17);1H,(H,2,3)/t7-,11+;/m0./s1
InChIKeyYOBRCFADGDZYMJ-VNYQHEISSA-N
XLogP1.15
TPSA123.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.08
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide
CID 135625496
[(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol
CID 176529985
4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2,3-dibromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one
CID 11004006
[(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol
CID 137495444
(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
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
(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
formic acid;1-methylcyclobutan-1-amine;hydrochloride
CID 175593564
formic acid;(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155940429
1-[[(4S,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
CID 166717343
1-[[(4S,10aR)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
CID 146530662

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=N[C@H]2c3c([nH]c(Br)c3Br)C(=O)N3CCC[C@]23N1.O=CO.
What is the InChIKey of (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?
The InChIKey is YOBRCFADGDZYMJ-VNYQHEISSA-N. The full InChI is InChI=1S/C11H11Br2N5O.CH2O2/c12-5-4-6(15-8(5)13)9(19)18-3-1-2-11(18)7(4)16-10(14)17-11;2-1-3/h7,15H,1-3H2,(H3,14,16,17);1H,(H,2,3)/t7-,11+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 435.08 g/mol, XLogP of 1.15, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46176623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).