(3aS,4S,6aR)-4-(5-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-oxopentyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one

• ChemBase ID: 225808
• Molecular Formular: C21H25FN4O2S
• Molecular Mass: 416.5122032
• Monoisotopic Mass: 416.16822528
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)C(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCC(=O)N1CCc2c(C1)c1cc(F)ccc1[nH]2
• InChI: InChI=1S/C21H25FN4O2S/c22-12-5-6-15-13(9-12)14-10-26(8-7-16(14)23-15)19(27)4-2-1-3-18-20-17(11-29-18)24-21(28)25-20/h5-6,9,17-18,20,23H,1-4,7-8,10-11H2,(H2,24,25,28)/t17-,18-,20-/m0/s1
• InChIKey: JMNDZEYPZARKOQ-BJLQDIEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4S,6aR)-4-(5-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-oxopentyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one
• IUPAC Traditional name: (3aS,4S,6aR)-4-(5-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-oxopentyl)-hexahydrothieno[3,4-d]imidazolidin-2-one

Database IDs

• PubChem SID: 164281718
• PubChem CID: 33181933

CALCULATED PROPERTIES

• Acid pKa: 13.395471
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.6569575
• LogD (pH = 7.4): 1.656958
• Log P: 1.6569583
• Molar Refractivity: 110.8795 cm^3
• Polarizability: 43.56411 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds