(19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C32H37FN4O4 — CID 172508425

About (19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

(19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 172508425) has the molecular formula C32H37FN4O4 and a molecular weight of 560.67 g/mol. Its IUPAC name is (19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

• Compound Name: (19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• PubChem CID: 172508425
• Molecular Formula: C32H37FN4O4
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.28
• IUPAC Name: (19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2[C@@H](C)N1CCC2(CCNCC2)CC1
• InChI: InChI=1S/C32H37FN4O4/c1-4-32(40)23-14-26-28-21(16-37(26)29(38)22(23)17-41-30(32)39)27(20-13-18(2)24(33)15-25(20)35-28)19(3)36-11-7-31(8-12-36)5-9-34-10-6-31/h13-15,19,34,40H,4-12,16-17H2,1-3H3/t19-,32+/m1/s1
• InChIKey: PXXDLWWZKFVSDO-WHUARKNTSA-N
• XLogP: 4.05
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The IUPAC name of (19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 172508425) is (19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

What is the SMILES notation for (19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The canonical SMILES for (19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2[C@@H](C)N1CCC2(CCNCC2)CC1.

What is the InChIKey of (19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The InChIKey is PXXDLWWZKFVSDO-WHUARKNTSA-N. The full InChI is InChI=1S/C32H37FN4O4/c1-4-32(40)23-14-26-28-21(16-37(26)29(38)22(23)17-41-30(32)39)27(20-13-18(2)24(33)15-25(20)35-28)19(3)36-11-7-31(8-12-36)5-9-34-10-6-31/h13-15,19,34,40H,4-12,16-17H2,1-3H3/t19-,32+/m1/s1.

What are the key properties of (19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

(19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 560.67 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 172508425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).