5-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 187696
• Molecular Formular: C26H28Br2N4O4S
• Molecular Mass: 652.39792
• Monoisotopic Mass: 650.0198004
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(Cc1c(c(cc(c1)Br)Br)OC)CN1CC2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1c(Br)cc(cc1CC1(CN2C[C@H]3CC(C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=S)N(C1=O)C)Br
• InChI: InChI=1S/C26H28Br2N4O4S/c1-29-23(34)26(24(35)30(2)25(29)37,10-16-8-18(27)9-19(28)22(16)36-3)14-31-11-15-7-17(13-31)20-5-4-6-21(33)32(20)12-15/h4-6,8-9,15,17H,7,10-14H2,1-3H3/t15-,17?/m1/s1
• InChIKey: ONYLZMQSTCQFRI-LDCVWXEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164243606
• PubChem CID: 16396882

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1390091
• LogD (pH = 7.4): 1.5673404
• Log P: 3.464386
• Molar Refractivity: 154.9758 cm^3
• Polarizability: 58.68766 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds