9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate

C48H46FN5O9 — CID 162481633

About 9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate (PubChem CID 162481633) has the molecular formula C48H46FN5O9 and a molecular weight of 855.92 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate
• PubChem CID: 162481633
• Molecular Formula: C48H46FN5O9
• Molecular Weight: 855.92 g/mol
• Exact Mass: 855.33
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C(CC1CC1)OCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)CC3
• InChI: InChI=1S/C48H46FN5O9/c1-3-48(60)34-17-38-43-31(20-54(38)45(57)33(34)22-61-46(48)58)42-36(15-14-26-24(2)35(49)18-37(52-43)41(26)42)53-44(56)39(16-25-12-13-25)63-23-51-40(55)19-50-47(59)62-21-32-29-10-6-4-8-27(29)28-9-5-7-11-30(28)32/h4-11,17-18,25,32,36,39,60H,3,12-16,19-23H2,1-2H3,(H,50,59)(H,51,55)(H,53,56)/t36-,39?,48-/m0/s1
• InChIKey: ROIKLYSPCCDSQD-BQGALUFXSA-N
• XLogP: 5.43
• TPSA: 187.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.92
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
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-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate (CID 162481633) is 9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C(CC1CC1)OCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)CC3.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate?

The InChIKey is ROIKLYSPCCDSQD-BQGALUFXSA-N. The full InChI is InChI=1S/C48H46FN5O9/c1-3-48(60)34-17-38-43-31(20-54(38)45(57)33(34)22-61-46(48)58)42-36(15-14-26-24(2)35(49)18-37(52-43)41(26)42)53-44(56)39(16-25-12-13-25)63-23-51-40(55)19-50-47(59)62-21-32-29-10-6-4-8-27(29)28-9-5-7-11-30(28)32/h4-11,17-18,25,32,36,39,60H,3,12-16,19-23H2,1-2H3,(H,50,59)(H,51,55)(H,53,56)/t36-,39?,48-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate has a molecular weight of 855.92 g/mol, XLogP of 5.43, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[[3-cyclopropyl-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 162481633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).