(1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

C62H76FN3O7 — CID 160528939

About (1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

(1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (PubChem CID 160528939) has the molecular formula C62H76FN3O7 and a molecular weight of 994.30 g/mol. Its IUPAC name is (1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.

Molecular Properties

• Compound Name: (1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
• PubChem CID: 160528939
• Molecular Formula: C62H76FN3O7
• Molecular Weight: 994.30 g/mol
• Exact Mass: 993.57
• IUPAC Name: (1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
• SMILES: COCCN1CC[C@]23CCCC[C@H]2[C@H]1C(=O)c1ccc(O)cc13.O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCCF)CC3.O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCc1ccccc1)CC3
• InChI: InChI=1S/C24H27NO2.C19H24FNO2.C19H25NO3/c26-18-9-10-19-21(16-18)24-12-5-4-8-20(24)22(23(19)27)25(15-13-24)14-11-17-6-2-1-3-7-17;20-9-3-10-21-11-8-19-7-2-1-4-15(19)17(21)18(23)14-6-5-13(22)12-16(14)19;1-23-11-10-20-9-8-19-7-3-2-4-15(19)17(20)18(22)14-6-5-13(21)12-16(14)19/h1-3,6-7,9-10,16,20,22,26H,4-5,8,11-15H2;5-6,12,15,17,22H,1-4,7-11H2;5-6,12,15,17,21H,2-4,7-11H2,1H3/t20-,22-,24+;2*15-,17-,19+/m000/s1
• InChIKey: QVGVDADXSHRFRJ-SKKQQMRZSA-N
• XLogP: 10.52
• TPSA: 130.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.30
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?

The IUPAC name of (1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (CID 160528939) is (1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.

What is the SMILES notation for (1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?

The canonical SMILES for (1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is COCCN1CC[C@]23CCCC[C@H]2[C@H]1C(=O)c1ccc(O)cc13.O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCCF)CC3.O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCc1ccccc1)CC3.

What is the InChIKey of (1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?

The InChIKey is QVGVDADXSHRFRJ-SKKQQMRZSA-N. The full InChI is InChI=1S/C24H27NO2.C19H24FNO2.C19H25NO3/c26-18-9-10-19-21(16-18)24-12-5-4-8-20(24)22(23(19)27)25(15-13-24)14-11-17-6-2-1-3-7-17;20-9-3-10-21-11-8-19-7-2-1-4-15(19)17(21)18(23)14-6-5-13(22)12-16(14)19;1-23-11-10-20-9-8-19-7-3-2-4-15(19)17(20)18(22)14-6-5-13(21)12-16(14)19/h1-3,6-7,9-10,16,20,22,26H,4-5,8,11-15H2;5-6,12,15,17,22H,1-4,7-11H2;5-6,12,15,17,21H,2-4,7-11H2,1H3/t20-,22-,24+;2*15-,17-,19+/m000/s1.

What are the key properties of (1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?

(1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one has a molecular weight of 994.30 g/mol, XLogP of 10.52, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 160528939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).