(1R)-7-phenyl-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one

• ChemBase ID: 184804
• Molecular Formular: C25H26N2O
• Molecular Mass: 370.48674
• Monoisotopic Mass: 370.20451346
• SMILES: N12[C@]3(N=C4C1=CC(=O)C=C4)C(C(C1=C2CCCC1)c1ccccc1)CCCC3
• Canonical SMILES: O=C1C=CC2=N[C@]34N(C2=C1)C1=C(CCCC1)C(C4CCCC3)c1ccccc1
• InChI: InChI=1S/C25H26N2O/c28-18-13-14-21-23(16-18)27-22-12-5-4-10-19(22)24(17-8-2-1-3-9-17)20-11-6-7-15-25(20,27)26-21/h1-3,8-9,13-14,16,20,24H,4-7,10-12,15H2/t20?,24?,25-/m0/s1
• InChIKey: LNXRKALIIDIDBW-VZTJNBFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-7-phenyl-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-17-one
• IUPAC Traditional name: (1R)-7-phenyl-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-17-one

Database IDs

• PubChem SID: 164240714
• PubChem CID: 16396088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.571309
• LogD (pH = 7.4): 5.270446
• Log P: 5.293229
• Molar Refractivity: 115.5642 cm^3
• Polarizability: 42.907185 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds