9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate

C51H46FN5O9 — CID 166510548

About 9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate (PubChem CID 166510548) has the molecular formula C51H46FN5O9 and a molecular weight of 891.95 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate
• PubChem CID: 166510548
• Molecular Formula: C51H46FN5O9
• Molecular Weight: 891.95 g/mol
• Exact Mass: 891.33
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N(C)C(=O)C(OCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)CC3
• InChI: InChI=1S/C51H46FN5O9/c1-4-51(63)37-20-41-45-34(23-57(41)47(59)36(37)25-64-49(51)61)44-40(19-18-29-27(2)38(52)21-39(55-45)43(29)44)56(3)48(60)46(28-12-6-5-7-13-28)66-26-54-42(58)22-53-50(62)65-24-35-32-16-10-8-14-30(32)31-15-9-11-17-33(31)35/h5-17,20-21,35,40,46,63H,4,18-19,22-26H2,1-3H3,(H,53,62)(H,54,58)/t40-,46?,51-/m0/s1
• InChIKey: TXQFGMGKRBKRRN-IDBXMWFQSA-N
• XLogP: 6.34
• TPSA: 178.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.95
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate (CID 166510548) is 9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N(C)C(=O)C(OCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)CC3.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate?

The InChIKey is TXQFGMGKRBKRRN-IDBXMWFQSA-N. The full InChI is InChI=1S/C51H46FN5O9/c1-4-51(63)37-20-41-45-34(23-57(41)47(59)36(37)25-64-49(51)61)44-40(19-18-29-27(2)38(52)21-39(55-45)43(29)44)56(3)48(60)46(28-12-6-5-7-13-28)66-26-54-42(58)22-53-50(62)65-24-35-32-16-10-8-14-30(32)31-15-9-11-17-33(31)35/h5-17,20-21,35,40,46,63H,4,18-19,22-26H2,1-3H3,(H,53,62)(H,54,58)/t40-,46?,51-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate has a molecular weight of 891.95 g/mol, XLogP of 6.34, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-2-oxo-1-phenylethoxy]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 166510548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).