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

• ChemBase ID: 202267
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: N12[C@]3(N=C4C1=CC(=O)C=C4)C(CC1=C2CCCC1)CCCC3
• Canonical SMILES: O=C1C=CC2=N[C@]34N(C2=C1)C1=C(CCCC1)CC4CCCC3
• InChI: InChI=1S/C19H22N2O/c22-15-8-9-16-18(12-15)21-17-7-2-1-5-13(17)11-14-6-3-4-10-19(14,21)20-16/h8-9,12,14H,1-7,10-11H2/t14?,19-/m0/s1
• InChIKey: DDBSWDOVRIISKC-PKDNWHCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-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)-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: 164258177
• PubChem CID: 16400055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1351507
• LogD (pH = 7.4): 3.8486378
• Log P: 3.872406
• Molar Refractivity: 90.9206 cm^3
• Polarizability: 33.293106 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds