3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one

C36H33FN4O6 — CID 166617688

About 3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one

3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one (PubChem CID 166617688) has the molecular formula C36H33FN4O6 and a molecular weight of 636.68 g/mol. Its IUPAC name is 3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one.

Molecular Properties

• Compound Name: 3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one
• PubChem CID: 166617688
• Molecular Formula: C36H33FN4O6
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.24
• IUPAC Name: 3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one
• SMILES: COc1cc2c3cc1Oc1ccc(O)c(c1)C(=O)NCCCOc1cccc(c1)C2N(C(=O)CCc1nc2ccc(F)cc2[nH]1)CC3
• InChI: InChI=1S/C36H33FN4O6/c1-45-31-20-26-21-12-14-41(34(43)11-10-33-39-28-8-6-23(37)18-29(28)40-33)35(26)22-4-2-5-24(16-22)46-15-3-13-38-36(44)27-19-25(7-9-30(27)42)47-32(31)17-21/h2,4-9,16-20,35,42H,3,10-15H2,1H3,(H,38,44)(H,39,40)
• InChIKey: OTPNKDKKJKFONN-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 126.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one?

The IUPAC name of 3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one (CID 166617688) is 3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one.

What is the SMILES notation for 3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one?

The canonical SMILES for 3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one is COc1cc2c3cc1Oc1ccc(O)c(c1)C(=O)NCCCOc1cccc(c1)C2N(C(=O)CCc1nc2ccc(F)cc2[nH]1)CC3.

What is the InChIKey of 3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one?

The InChIKey is OTPNKDKKJKFONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN4O6/c1-45-31-20-26-21-12-14-41(34(43)11-10-33-39-28-8-6-23(37)18-29(28)40-33)35(26)22-4-2-5-24(16-22)46-15-3-13-38-36(44)27-19-25(7-9-30(27)42)47-32(31)17-21/h2,4-9,16-20,35,42H,3,10-15H2,1H3,(H,38,44)(H,39,40).

What are the key properties of 3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one?

3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one has a molecular weight of 636.68 g/mol, XLogP of 5.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one is sourced from PubChem (CID 166617688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).