5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one

C37H41FN4O4 — CID 133073267

IUPAC5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
SMILESCOc1ccccc1N1CCC(O)(CN2CCOc3ccc(-c4ccc(F)nc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)CC1
InChIInChI=1S/C37H41FN4O4/c1-40-18-19-41(26-37(44)14-16-42(17-15-37)32-8-3-4-9-34(32)45-2)20-21-46-33-12-10-28(30-11-13-35(38)39-25-30)24-31(33)23-27-6-5-7-29(22-27)36(40)43/h3-13,22,24-25,44H,14-21,23,26H2,1-2H3
InChIKeyMNHCSIQFYDMUSS-UHFFFAOYSA-N
MW624.76 g/mol
LogP5.28
Rot. Bonds5

About 5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one

5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one (PubChem CID 133073267) has the molecular formula C37H41FN4O4 and a molecular weight of 624.76 g/mol. Its IUPAC name is 5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one.

Molecular Properties

Compound Name5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
PubChem CID133073267
Molecular FormulaC37H41FN4O4
Molecular Weight624.76 g/mol
Exact Mass624.31
IUPAC Name5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
SMILESCOc1ccccc1N1CCC(O)(CN2CCOc3ccc(-c4ccc(F)nc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)CC1
InChIInChI=1S/C37H41FN4O4/c1-40-18-19-41(26-37(44)14-16-42(17-15-37)32-8-3-4-9-34(32)45-2)20-21-46-33-12-10-28(30-11-13-35(38)39-25-30)24-31(33)23-27-6-5-7-29(22-27)36(40)43/h3-13,22,24-25,44H,14-21,23,26H2,1-2H3
InChIKeyMNHCSIQFYDMUSS-UHFFFAOYSA-N
XLogP5.28
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The IUPAC name of 5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one (CID 133073267) is 5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one.
What is the SMILES notation for 5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The canonical SMILES for 5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one is COc1ccccc1N1CCC(O)(CN2CCOc3ccc(-c4ccc(F)nc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)CC1.
What is the InChIKey of 5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The InChIKey is MNHCSIQFYDMUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN4O4/c1-40-18-19-41(26-37(44)14-16-42(17-15-37)32-8-3-4-9-34(32)45-2)20-21-46-33-12-10-28(30-11-13-35(38)39-25-30)24-31(33)23-27-6-5-7-29(22-27)36(40)43/h3-13,22,24-25,44H,14-21,23,26H2,1-2H3.
What are the key properties of 5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one has a molecular weight of 624.76 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one is sourced from PubChem (CID 133073267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).