N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide

C27H28FIN4O6 — CID 170724275

About N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide

N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide (PubChem CID 170724275) has the molecular formula C27H28FIN4O6 and a molecular weight of 650.45 g/mol. Its IUPAC name is N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide.

Molecular Properties

• Compound Name: N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide
• PubChem CID: 170724275
• Molecular Formula: C27H28FIN4O6
• Molecular Weight: 650.45 g/mol
• Exact Mass: 650.10
• IUPAC Name: N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)COCNC(C)I
• InChI: InChI=1S/C27H28FIN4O6/c1-4-27(37)19-6-22-24-17(9-33(22)25(35)18(19)10-39-26(27)36)16(8-30-23(34)11-38-12-31-14(3)29)15-5-13(2)20(28)7-21(15)32-24/h5-7,14,31,37H,4,8-12H2,1-3H3,(H,30,34)/t14?,27-/m0/s1
• InChIKey: PAAZTVCTGAEKHM-SYESMYBYSA-N
• XLogP: 2.49
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.45
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide?

The IUPAC name of N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide (CID 170724275) is N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide.

What is the SMILES notation for N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide?

The canonical SMILES for N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)COCNC(C)I.

What is the InChIKey of N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide?

The InChIKey is PAAZTVCTGAEKHM-SYESMYBYSA-N. The full InChI is InChI=1S/C27H28FIN4O6/c1-4-27(37)19-6-22-24-17(9-33(22)25(35)18(19)10-39-26(27)36)16(8-30-23(34)11-38-12-31-14(3)29)15-5-13(2)20(28)7-21(15)32-24/h5-7,14,31,37H,4,8-12H2,1-3H3,(H,30,34)/t14?,27-/m0/s1.

What are the key properties of N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide?

N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide has a molecular weight of 650.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl]methyl]-2-[(1-iodoethylamino)methoxy]acetamide is sourced from PubChem (CID 170724275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).