(8R)-6-[(E)-[(3-nitrophenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 198351
• Molecular Formular: C21H17N5O4
• Molecular Mass: 403.39078
• Monoisotopic Mass: 403.12805405
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1cc([N+](=O)[O-])ccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2cccc(c2)[N+](=O)[O-])CC(=O)N2[C@@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C21H17N5O4/c27-20-12-25(22-10-13-4-3-5-14(8-13)26(29)30)21(28)19-9-16-15-6-1-2-7-17(15)23-18(16)11-24(19)20/h1-8,10,19,23H,9,11-12H2/b22-10+/t19-/m1/s1
• InChIKey: YXUHJRBUYFGZEI-SKFLCBSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-[(3-nitrophenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8R)-6-[(E)-[(3-nitrophenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164254261
• PubChem CID: 9552882

CALCULATED PROPERTIES

• Acid pKa: 15.228612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0874085
• LogD (pH = 7.4): 2.0874233
• Log P: 2.0874233
• Molar Refractivity: 109.559 cm^3
• Polarizability: 41.55833 Å^3
• Polar Surface Area: 114.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds