(7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-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

C29H29ClFN5O3 — CID 156732214

About (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-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

(7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-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 156732214) has the molecular formula C29H29ClFN5O3 and a molecular weight of 550.03 g/mol. Its IUPAC name is (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-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: (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-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: 156732214
• Molecular Formula: C29H29ClFN5O3
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.19
• IUPAC Name: (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-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(cc1Cl)c1c(c(=O)n2-c2c(C)ccnc2C(C)C)OC[C@H]2CNCCN12
• InChI: InChI=1S/C29H29ClFN5O3/c1-15(2)23-25(16(3)8-9-33-23)36-28-18(26-27(29(36)37)39-14-17-13-32-10-11-35(17)26)12-19(30)24(34-28)22-20(31)6-5-7-21(22)38-4/h5-9,12,15,17,32H,10-11,13-14H2,1-4H3/t17-/m1/s1
• InChIKey: KUVXVPWORQKFHB-QGZVFWFLSA-N
• XLogP: 4.85
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
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)-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 (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-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 156732214) is (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-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 (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-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 (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-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(cc1Cl)c1c(c(=O)n2-c2c(C)ccnc2C(C)C)OC[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)-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 KUVXVPWORQKFHB-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29ClFN5O3/c1-15(2)23-25(16(3)8-9-33-23)36-28-18(26-27(29(36)37)39-14-17-13-32-10-11-35(17)26)12-19(30)24(34-28)22-20(31)6-5-7-21(22)38-4/h5-9,12,15,17,32H,10-11,13-14H2,1-4H3/t17-/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)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

(7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-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 550.03 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 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)-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 156732214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).