5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile

C28H26FN5O6 — CID 164691814

About 5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile

5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 164691814) has the molecular formula C28H26FN5O6 and a molecular weight of 547.54 g/mol. Its IUPAC name is 5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile
• PubChem CID: 164691814
• Molecular Formula: C28H26FN5O6
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.19
• IUPAC Name: 5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile
• SMILES: COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]1NC2=O
• InChI: InChI=1S/C28H26FN5O6/c1-38-24-3-2-18-9-25(24)39-15-26(35)32-12-16-6-19(29)10-20(7-16)40-23-4-5-34(14-22(23)33-27(18)36)28(37)21-8-17(11-30)13-31-21/h2-3,6-10,13,22-23,31H,4-5,12,14-15H2,1H3,(H,32,35)(H,33,36)/t22-,23+/m0/s1
• InChIKey: RGWXIDINQFSPKU-XZOQPEGZSA-N
• XLogP: 2.13
• TPSA: 145.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile?

The IUPAC name of 5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile (CID 164691814) is 5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile.

What is the SMILES notation for 5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile?

The canonical SMILES for 5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile is COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]1NC2=O.

What is the InChIKey of 5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile?

The InChIKey is RGWXIDINQFSPKU-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H26FN5O6/c1-38-24-3-2-18-9-25(24)39-15-26(35)32-12-16-6-19(29)10-20(7-16)40-23-4-5-34(14-22(23)33-27(18)36)28(37)21-8-17(11-30)13-31-21/h2-3,6-10,13,22-23,31H,4-5,12,14-15H2,1H3,(H,32,35)(H,33,36)/t22-,23+/m0/s1.

What are the key properties of 5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile?

5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 547.54 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 164691814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).