(4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide

C47H52FN5O7 — CID 170728595

About (4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide

(4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide (PubChem CID 170728595) has the molecular formula C47H52FN5O7 and a molecular weight of 817.96 g/mol. Its IUPAC name is (4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide.

Molecular Properties

• Compound Name: (4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide
• PubChem CID: 170728595
• Molecular Formula: C47H52FN5O7
• Molecular Weight: 817.96 g/mol
• Exact Mass: 817.39
• IUPAC Name: (4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide
• SMILES: COc1cc(N2CCC(CN3CCN4c5ccc6c(c5OCC4C3)CN([C@@H](C)CCC(=O)NC=O)C6=O)CC2)c(F)cc1C1c2ccc(O)cc2OCC1c1ccccc1
• InChI: InChI=1S/C47H52FN5O7/c1-29(8-13-44(56)49-28-54)53-25-37-34(47(53)57)11-12-40-46(37)60-26-32-24-50(18-19-52(32)40)23-30-14-16-51(17-15-30)41-22-42(58-2)36(21-39(41)48)45-35-10-9-33(55)20-43(35)59-27-38(45)31-6-4-3-5-7-31/h3-7,9-12,20-22,28-30,32,38,45,55H,8,13-19,23-27H2,1-2H3,(H,49,54,56)/t29-,32?,38?,45?/m0/s1
• InChIKey: ALPOQXKDJAIMMB-AXCSCPFQSA-N
• XLogP: 6.04
• TPSA: 124.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.96
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide?

The IUPAC name of (4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide (CID 170728595) is (4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide.

What is the SMILES notation for (4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide?

The canonical SMILES for (4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide is COc1cc(N2CCC(CN3CCN4c5ccc6c(c5OCC4C3)CN([C@@H](C)CCC(=O)NC=O)C6=O)CC2)c(F)cc1C1c2ccc(O)cc2OCC1c1ccccc1.

What is the InChIKey of (4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide?

The InChIKey is ALPOQXKDJAIMMB-AXCSCPFQSA-N. The full InChI is InChI=1S/C47H52FN5O7/c1-29(8-13-44(56)49-28-54)53-25-37-34(47(53)57)11-12-40-46(37)60-26-32-24-50(18-19-52(32)40)23-30-14-16-51(17-15-30)41-22-42(58-2)36(21-39(41)48)45-35-10-9-33(55)20-43(35)59-27-38(45)31-6-4-3-5-7-31/h3-7,9-12,20-22,28-30,32,38,45,55H,8,13-19,23-27H2,1-2H3,(H,49,54,56)/t29-,32?,38?,45?/m0/s1.

What are the key properties of (4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide?

(4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide has a molecular weight of 817.96 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[5-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]-N-formylpentanamide is sourced from PubChem (CID 170728595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).