1,3-dimethyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 193942
• Molecular Formular: C23H23N3O4S
• Molecular Mass: 437.51142
• Monoisotopic Mass: 437.14092723
• SMILES: C1(=Cc2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)C(=O)N(C(=S)N(C1=O)C)C
• Canonical SMILES: CN1C(=S)N(C)C(=O)C(=Cc2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)C1=O
• InChI: InChI=1S/C23H23N3O4S/c1-12-15-10-13-6-4-8-26-9-5-7-14(18(13)26)19(15)30-22(29)16(12)11-17-20(27)24(2)23(31)25(3)21(17)28/h10-11H,4-9H2,1-3H3
• InChIKey: PHGJYIOGJQBPGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1,3-dimethyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164249852
• PubChem CID: 1798182

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.101192
• LogD (pH = 7.4): 3.1064534
• Log P: 3.106521
• Molar Refractivity: 123.2438 cm^3
• Polarizability: 45.907837 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds