methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate

C48H47FN4O8 — CID 160903837

About methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate

methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate (PubChem CID 160903837) has the molecular formula C48H47FN4O8 and a molecular weight of 826.92 g/mol. Its IUPAC name is methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate.

Molecular Properties

• Compound Name: methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate
• PubChem CID: 160903837
• Molecular Formula: C48H47FN4O8
• Molecular Weight: 826.92 g/mol
• Exact Mass: 826.34
• IUPAC Name: methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate
• SMILES: C=CCn1cc(C[C@@H]2CC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)OC)c2cc(F)ccc21
• InChI: InChI=1S/C48H47FN4O8/c1-3-18-52-26-32(38-24-33(49)15-16-41(38)52)22-31-23-42(54)40(51-48(58)61-27-39-36-13-6-4-11-34(36)35-12-5-7-14-37(35)39)21-29-9-8-10-30(20-29)25-50-44(55)28-60-43-17-19-53(46(31)56)45(43)47(57)59-2/h3-16,20,24,26,31,39-40,43,45H,1,17-19,21-23,25,27-28H2,2H3,(H,50,55)(H,51,58)/t31-,40+,43+,45+/m1/s1
• InChIKey: RCAPHLWBRGBZRE-NUAOTOEGSA-N
• XLogP: 6.02
• TPSA: 145.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.92
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate?

The IUPAC name of methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate (CID 160903837) is methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate.

What is the SMILES notation for methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate?

The canonical SMILES for methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate is C=CCn1cc(C[C@@H]2CC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)OC)c2cc(F)ccc21.

What is the InChIKey of methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate?

The InChIKey is RCAPHLWBRGBZRE-NUAOTOEGSA-N. The full InChI is InChI=1S/C48H47FN4O8/c1-3-18-52-26-32(38-24-33(49)15-16-41(38)52)22-31-23-42(54)40(51-48(58)61-27-39-36-13-6-4-11-34(36)35-12-5-7-14-37(35)39)21-29-9-8-10-30(20-29)25-50-44(55)28-60-43-17-19-53(46(31)56)45(43)47(57)59-2/h3-16,20,24,26,31,39-40,43,45H,1,17-19,21-23,25,27-28H2,2H3,(H,50,55)(H,51,58)/t31-,40+,43+,45+/m1/s1.

What are the key properties of methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate?

methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate has a molecular weight of 826.92 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate is sourced from PubChem (CID 160903837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).