(3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione

C33H34FN5O6 — CID 170508235

About (3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione

(3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione (PubChem CID 170508235) has the molecular formula C33H34FN5O6 and a molecular weight of 615.66 g/mol. Its IUPAC name is (3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione
• PubChem CID: 170508235
• Molecular Formula: C33H34FN5O6
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.25
• IUPAC Name: (3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione
• SMILES: COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CCn3c(C)nc4ccccc43)CC[C@@H]1Oc1cc(F)cc(c1)CNC2=O
• InChI: InChI=1S/C33H34FN5O6/c1-20-36-25-5-3-4-6-27(25)39(20)12-10-32(41)38-11-9-28-26(18-38)37-31(40)19-44-30-15-22(7-8-29(30)43-2)33(42)35-17-21-13-23(34)16-24(14-21)45-28/h3-8,13-16,26,28H,9-12,17-19H2,1-2H3,(H,35,42)(H,37,40)/t26-,28+/m1/s1
• InChIKey: XYYTXXGEKQOGSA-IAPPQJPRSA-N
• XLogP: 3.37
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

The IUPAC name of (3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione (CID 170508235) is (3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione.

What is the SMILES notation for (3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

The canonical SMILES for (3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CCn3c(C)nc4ccccc43)CC[C@@H]1Oc1cc(F)cc(c1)CNC2=O.

What is the InChIKey of (3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

The InChIKey is XYYTXXGEKQOGSA-IAPPQJPRSA-N. The full InChI is InChI=1S/C33H34FN5O6/c1-20-36-25-5-3-4-6-27(25)39(20)12-10-32(41)38-11-9-28-26(18-38)37-31(40)19-44-30-15-22(7-8-29(30)43-2)33(42)35-17-21-13-23(34)16-24(14-21)45-28/h3-8,13-16,26,28H,9-12,17-19H2,1-2H3,(H,35,42)(H,37,40)/t26-,28+/m1/s1.

What are the key properties of (3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

(3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione has a molecular weight of 615.66 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 170508235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).