(7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C29H28ClFN6O3 — CID 156732200

About (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 156732200) has the molecular formula C29H28ClFN6O3 and a molecular weight of 563.03 g/mol. Its IUPAC name is (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 156732200
• Molecular Formula: C29H28ClFN6O3
• Molecular Weight: 563.03 g/mol
• Exact Mass: 562.19
• IUPAC Name: (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: COc1cccc(F)c1-c1nc2c(cc1Cl)c1c(c(=O)n2-c2c(C)ccnc2C(C)C)NC(=O)[C@H]2CNCCN12
• InChI: InChI=1S/C29H28ClFN6O3/c1-14(2)22-25(15(3)8-9-33-22)37-27-16(12-17(30)23(34-27)21-18(31)6-5-7-20(21)40-4)26-24(29(37)39)35-28(38)19-13-32-10-11-36(19)26/h5-9,12,14,19,32H,10-11,13H2,1-4H3,(H,35,38)/t19-/m1/s1
• InChIKey: RPULVZHSGQXKJM-LJQANCHMSA-N
• XLogP: 4.41
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.03
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 156732200) is (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is COc1cccc(F)c1-c1nc2c(cc1Cl)c1c(c(=O)n2-c2c(C)ccnc2C(C)C)NC(=O)[C@H]2CNCCN12.

What is the InChIKey of (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is RPULVZHSGQXKJM-LJQANCHMSA-N. The full InChI is InChI=1S/C29H28ClFN6O3/c1-14(2)22-25(15(3)8-9-33-22)37-27-16(12-17(30)23(34-27)21-18(31)6-5-7-20(21)40-4)26-24(29(37)39)35-28(38)19-13-32-10-11-36(19)26/h5-9,12,14,19,32H,10-11,13H2,1-4H3,(H,35,38)/t19-/m1/s1.

What are the key properties of (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 563.03 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 156732200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).