(19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride

C29H34ClFN4O5 — CID 175706224

About (19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride

(19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride (PubChem CID 175706224) has the molecular formula C29H34ClFN4O5 and a molecular weight of 573.07 g/mol. Its IUPAC name is (19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride.

Molecular Properties

• Compound Name: (19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride
• PubChem CID: 175706224
• Molecular Formula: C29H34ClFN4O5
• Molecular Weight: 573.07 g/mol
• Exact Mass: 572.22
• IUPAC Name: (19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)cc1c2CN1CCC(N(C)C)CC1.Cl
• InChI: InChI=1S/C29H33FN4O5.ClH/c1-5-29(37)21-11-24-26-19(14-34(24)27(35)20(21)15-39-28(29)36)18(13-33-8-6-16(7-9-33)32(2)3)17-10-25(38-4)22(30)12-23(17)31-26;/h10-12,16,37H,5-9,13-15H2,1-4H3;1H/t29-;/m0./s1
• InChIKey: XKLQXONNWKBDTJ-JMAPEOGHSA-N
• XLogP: 3.18
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.07
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride?

The IUPAC name of (19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride (CID 175706224) is (19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride.

What is the SMILES notation for (19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride?

The canonical SMILES for (19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)cc1c2CN1CCC(N(C)C)CC1.Cl.

What is the InChIKey of (19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride?

The InChIKey is XKLQXONNWKBDTJ-JMAPEOGHSA-N. The full InChI is InChI=1S/C29H33FN4O5.ClH/c1-5-29(37)21-11-24-26-19(14-34(24)27(35)20(21)15-39-28(29)36)18(13-33-8-6-16(7-9-33)32(2)3)17-10-25(38-4)22(30)12-23(17)31-26;/h10-12,16,37H,5-9,13-15H2,1-4H3;1H/t29-;/m0./s1.

What are the key properties of (19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride?

(19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride has a molecular weight of 573.07 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-10-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride is sourced from PubChem (CID 175706224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).