[19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol

C27H24F2N2O2 — CID 145375378

About [19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol

[19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol (PubChem CID 145375378) has the molecular formula C27H24F2N2O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is [19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol.

Molecular Properties

• Compound Name: [19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol
• PubChem CID: 145375378
• Molecular Formula: C27H24F2N2O2
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.18
• IUPAC Name: [19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol
• SMILES: OCn1c2c(c3ccccc31)CC1c3cc(OCc4cc(F)cc(F)c4)ccc3CCN1C2
• InChI: InChI=1S/C27H24F2N2O2/c28-19-9-17(10-20(29)11-19)15-33-21-6-5-18-7-8-30-14-27-24(13-26(30)23(18)12-21)22-3-1-2-4-25(22)31(27)16-32/h1-6,9-12,26,32H,7-8,13-16H2
• InChIKey: CTWAVFGFTQJZMZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 37.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol?

The IUPAC name of [19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol (CID 145375378) is [19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol.

What is the SMILES notation for [19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol?

The canonical SMILES for [19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol is OCn1c2c(c3ccccc31)CC1c3cc(OCc4cc(F)cc(F)c4)ccc3CCN1C2.

What is the InChIKey of [19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol?

The InChIKey is CTWAVFGFTQJZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O2/c28-19-9-17(10-20(29)11-19)15-33-21-6-5-18-7-8-30-14-27-24(13-26(30)23(18)12-21)22-3-1-2-4-25(22)31(27)16-32/h1-6,9-12,26,32H,7-8,13-16H2.

What are the key properties of [19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol?

[19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol has a molecular weight of 446.50 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol is sourced from PubChem (CID 145375378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).