(4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C69H72F2N10O5 — CID 167629369

About (4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

(4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167629369) has the molecular formula C69H72F2N10O5 and a molecular weight of 1159.40 g/mol. Its IUPAC name is (4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: (4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167629369
• Molecular Formula: C69H72F2N10O5
• Molecular Weight: 1159.40 g/mol
• Exact Mass: 1158.57
• IUPAC Name: (4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: Cc1ccc2[nH]cnc2c1-c1nc2c(cc1F)c1c(c(=O)n2-c2ccccc2C(C)C)OC[C@H]2CC[C@H](C)CN12.Cc1ccc2c(ncn2C2CCCCO2)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2ccccc2C(C)C)OC[C@H]2CC[C@H](C)CN12
• InChI: InChI=1S/C37H40FN5O3.C32H32FN5O2/c1-21(2)25-9-5-6-10-28(25)43-36-26(34-35(37(43)44)46-19-24-14-12-22(3)18-41(24)34)17-27(38)32(40-36)31-23(4)13-15-29-33(31)39-20-42(29)30-11-7-8-16-45-30;1-17(2)21-7-5-6-8-25(21)38-31-22(29-30(32(38)39)40-15-20-11-9-18(3)14-37(20)29)13-23(33)27(36-31)26-19(4)10-12-24-28(26)35-16-34-24/h5-6,9-10,13,15,17,20-22,24,30H,7-8,11-12,14,16,18-19H2,1-4H3;5-8,10,12-13,16-18,20H,9,11,14-15H2,1-4H3,(H,34,35)/t22-,24+,30?;18-,20+/m00/s1
• InChIKey: NOLNTPYMQXDFBG-ADBBJBOFSA-N
• XLogP: 14.17
• TPSA: 150.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.40
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of (4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167629369) is (4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for (4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for (4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is Cc1ccc2[nH]cnc2c1-c1nc2c(cc1F)c1c(c(=O)n2-c2ccccc2C(C)C)OC[C@H]2CC[C@H](C)CN12.Cc1ccc2c(ncn2C2CCCCO2)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2ccccc2C(C)C)OC[C@H]2CC[C@H](C)CN12.

What is the InChIKey of (4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is NOLNTPYMQXDFBG-ADBBJBOFSA-N. The full InChI is InChI=1S/C37H40FN5O3.C32H32FN5O2/c1-21(2)25-9-5-6-10-28(25)43-36-26(34-35(37(43)44)46-19-24-14-12-22(3)18-41(24)34)17-27(38)32(40-36)31-23(4)13-15-29-33(31)39-20-42(29)30-11-7-8-16-45-30;1-17(2)21-7-5-6-8-25(21)38-31-22(29-30(32(38)39)40-15-20-11-9-18(3)14-37(20)29)13-23(33)27(36-31)26-19(4)10-12-24-28(26)35-16-34-24/h5-6,9-10,13,15,17,20-22,24,30H,7-8,11-12,14,16,18-19H2,1-4H3;5-8,10,12-13,16-18,20H,9,11,14-15H2,1-4H3,(H,34,35)/t22-,24+,30?;18-,20+/m00/s1.

What are the key properties of (4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

(4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 1159.40 g/mol, XLogP of 14.17, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;(4S,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-12-(2-propan-2-ylphenyl)-9-oxa-2,12,14-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167629369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).