(19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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

C31H30FN5O6S — CID 166138832

About (19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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

(19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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 (PubChem CID 166138832) has the molecular formula C31H30FN5O6S and a molecular weight of 619.68 g/mol. Its IUPAC name is (19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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.

Molecular Properties

• Compound Name: (19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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
• PubChem CID: 166138832
• Molecular Formula: C31H30FN5O6S
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.19
• IUPAC Name: (19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(N)cc1c2CN1CCN(S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C31H30FN5O6S/c1-2-31(40)23-13-27-28-21(16-37(27)29(38)22(23)17-43-30(31)39)20(19-12-25(33)24(32)14-26(19)34-28)15-35-8-10-36(11-9-35)44(41,42)18-6-4-3-5-7-18/h3-7,12-14,40H,2,8-11,15-17,33H2,1H3/t31-/m0/s1
• InChIKey: SAJRUTUFRZDRSE-HKBQPEDESA-N
• XLogP: 2.31
• TPSA: 148.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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?

The IUPAC name of (19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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 (CID 166138832) is (19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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.

What is the SMILES notation for (19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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?

The canonical SMILES for (19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(N)cc1c2CN1CCN(S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of (19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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?

The InChIKey is SAJRUTUFRZDRSE-HKBQPEDESA-N. The full InChI is InChI=1S/C31H30FN5O6S/c1-2-31(40)23-13-27-28-21(16-37(27)29(38)22(23)17-43-30(31)39)20(19-12-25(33)24(32)14-26(19)34-28)15-35-8-10-36(11-9-35)44(41,42)18-6-4-3-5-7-18/h3-7,12-14,40H,2,8-11,15-17,33H2,1H3/t31-/m0/s1.

What are the key properties of (19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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?

(19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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 has a molecular weight of 619.68 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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 is sourced from PubChem (CID 166138832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).