[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid

C24H26FN4O7P — CID 170068287

About [[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid

[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid (PubChem CID 170068287) has the molecular formula C24H26FN4O7P and a molecular weight of 532.47 g/mol. Its IUPAC name is [[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid.

Molecular Properties

• Compound Name: [[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid
• PubChem CID: 170068287
• Molecular Formula: C24H26FN4O7P
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.15
• IUPAC Name: [[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(NP(=O)(O)O)cc1c2CNC(C)C
• InChI: InChI=1S/C24H26FN4O7P/c1-4-24(32)16-6-20-21-14(9-29(20)22(30)15(16)10-36-23(24)31)13(8-26-11(2)3)12-5-19(28-37(33,34)35)17(25)7-18(12)27-21/h5-7,11,26,32H,4,8-10H2,1-3H3,(H3,28,33,34,35)/t24-/m0/s1
• InChIKey: BHOQYQSVQYIONP-DEOSSOPVSA-N
• XLogP: 2.22
• TPSA: 163.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid?

The IUPAC name of [[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid (CID 170068287) is [[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid.

What is the SMILES notation for [[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid?

The canonical SMILES for [[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(NP(=O)(O)O)cc1c2CNC(C)C.

What is the InChIKey of [[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid?

The InChIKey is BHOQYQSVQYIONP-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26FN4O7P/c1-4-24(32)16-6-20-21-14(9-29(20)22(30)15(16)10-36-23(24)31)13(8-26-11(2)3)12-5-19(28-37(33,34)35)17(25)7-18(12)27-21/h5-7,11,26,32H,4,8-10H2,1-3H3,(H3,28,33,34,35)/t24-/m0/s1.

What are the key properties of [[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid?

[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid has a molecular weight of 532.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]phosphonic acid is sourced from PubChem (CID 170068287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).