9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C44H40FN3O5 — CID 24747412

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc([C@H]2/C=C\CN(C(=O)[C@H](Cc3ccccc3)NC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C44H40FN3O5/c1-52-34-23-19-32(20-24-34)41-16-9-25-47(28-42(49)48(41)27-31-17-21-33(45)22-18-31)43(50)40(26-30-10-3-2-4-11-30)46-44(51)53-29-39-37-14-7-5-12-35(37)36-13-6-8-15-38(36)39/h2-24,39-41H,25-29H2,1H3,(H,46,51)/b16-9-/t40-,41+/m0/s1
InChIKeyDYSWZHOUHGNUJM-KUKRYLOGSA-N
MW709.82 g/mol
LogP7.45
Rot. Bonds10

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 24747412) has the molecular formula C44H40FN3O5 and a molecular weight of 709.82 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID24747412
Molecular FormulaC44H40FN3O5
Molecular Weight709.82 g/mol
Exact Mass709.30
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc([C@H]2/C=C\CN(C(=O)[C@H](Cc3ccccc3)NC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C44H40FN3O5/c1-52-34-23-19-32(20-24-34)41-16-9-25-47(28-42(49)48(41)27-31-17-21-33(45)22-18-31)43(50)40(26-30-10-3-2-4-11-30)46-44(51)53-29-39-37-14-7-5-12-35(37)36-13-6-8-15-38(36)39/h2-24,39-41H,25-29H2,1H3,(H,46,51)/b16-9-/t40-,41+/m0/s1
InChIKeyDYSWZHOUHGNUJM-KUKRYLOGSA-N
XLogP7.45
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.82
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 24747412) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is COc1ccc([C@H]2/C=C\CN(C(=O)[C@H](Cc3ccccc3)NC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is DYSWZHOUHGNUJM-KUKRYLOGSA-N. The full InChI is InChI=1S/C44H40FN3O5/c1-52-34-23-19-32(20-24-34)41-16-9-25-47(28-42(49)48(41)27-31-17-21-33(45)22-18-31)43(50)40(26-30-10-3-2-4-11-30)46-44(51)53-29-39-37-14-7-5-12-35(37)36-13-6-8-15-38(36)39/h2-24,39-41H,25-29H2,1H3,(H,46,51)/b16-9-/t40-,41+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 709.82 g/mol, XLogP of 7.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 24747412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).