(4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C30H31F2N5O3 — CID 156732282

About (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

(4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 156732282) has the molecular formula C30H31F2N5O3 and a molecular weight of 547.61 g/mol. Its IUPAC name is (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 156732282
• Molecular Formula: C30H31F2N5O3
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.24
• IUPAC Name: (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: COc1cccc(F)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2c(C)ccnc2C(C)C)OC[C@H]2CN[C@H](C)CN12
• InChI: InChI=1S/C30H31F2N5O3/c1-15(2)24-26(16(3)9-10-33-24)37-29-19(11-21(32)25(35-29)23-20(31)7-6-8-22(23)39-5)27-28(30(37)38)40-14-18-12-34-17(4)13-36(18)27/h6-11,15,17-18,34H,12-14H2,1-5H3/t17-,18-/m1/s1
• InChIKey: JCYARSPKMOCEQP-QZTJIDSGSA-N
• XLogP: 4.73
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 156732282) is (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is COc1cccc(F)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2c(C)ccnc2C(C)C)OC[C@H]2CN[C@H](C)CN12.

What is the InChIKey of (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is JCYARSPKMOCEQP-QZTJIDSGSA-N. The full InChI is InChI=1S/C30H31F2N5O3/c1-15(2)24-26(16(3)9-10-33-24)37-29-19(11-21(32)25(35-29)23-20(31)7-6-8-22(23)39-5)27-28(30(37)38)40-14-18-12-34-17(4)13-36(18)27/h6-11,15,17-18,34H,12-14H2,1-5H3/t17-,18-/m1/s1.

What are the key properties of (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

(4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 547.61 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 156732282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).