(7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C28H26Cl2FN7O3 — CID 155261014

About (7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

(7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 155261014) has the molecular formula C28H26Cl2FN7O3 and a molecular weight of 598.47 g/mol. Its IUPAC name is (7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

• Compound Name: (7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• PubChem CID: 155261014
• Molecular Formula: C28H26Cl2FN7O3
• Molecular Weight: 598.47 g/mol
• Exact Mass: 597.15
• IUPAC Name: (7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)c(Cl)nn4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1
• InChI: InChI=1S/C28H26Cl2FN7O3/c1-5-19(39)35-10-11-36-16(12-35)13-41-23-20-25(36)33-28(40)37(27-15(4)24(30)34-38(27)14(2)3)26(20)32-22(21(23)29)17-8-6-7-9-18(17)31/h5-9,14,16H,1,10-13H2,2-4H3/t16-/m1/s1
• InChIKey: ZMXMTCGHKQPMJB-MRXNPFEDSA-N
• XLogP: 4.58
• TPSA: 98.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.47
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The IUPAC name of (7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 155261014) is (7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

What is the SMILES notation for (7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The canonical SMILES for (7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)c(Cl)nn4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.

What is the InChIKey of (7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The InChIKey is ZMXMTCGHKQPMJB-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H26Cl2FN7O3/c1-5-19(39)35-10-11-36-16(12-35)13-41-23-20-25(36)33-28(40)37(27-15(4)24(30)34-38(27)14(2)3)26(20)32-22(21(23)29)17-8-6-7-9-18(17)31/h5-9,14,16H,1,10-13H2,2-4H3/t16-/m1/s1.

What are the key properties of (7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

(7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 598.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 155261014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).