(7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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

C60H56Cl2F2N12O6 — CID 167584337

About (7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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

(7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 167584337) has the molecular formula C60H56Cl2F2N12O6 and a molecular weight of 1150.09 g/mol. Its IUPAC name is (7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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: (7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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: 167584337
• Molecular Formula: C60H56Cl2F2N12O6
• Molecular Weight: 1150.09 g/mol
• Exact Mass: 1148.38
• IUPAC Name: (7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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)ccnc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@@H]2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@@H]2C1
• InChI: InChI=1S/2C30H28ClFN6O3/c2*1-5-21(39)36-12-13-37-18(14-36)15-41-27-22-28(37)35-30(40)38(26-17(4)10-11-33-24(26)16(2)3)29(22)34-25(23(27)31)19-8-6-7-9-20(19)32/h2*5-11,16,18H,1,12-15H2,2-4H3/t2*18-/m00/s1
• InChIKey: HOXKQLXTTMELIQ-LNPUJZQQSA-N
• XLogP: 9.33
• TPSA: 186.90 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.09
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 167584337) is (7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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)ccnc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@@H]2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@@H]2C1.

What is the InChIKey of (7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 HOXKQLXTTMELIQ-LNPUJZQQSA-N. The full InChI is InChI=1S/2C30H28ClFN6O3/c2*1-5-21(39)36-12-13-37-18(14-36)15-41-27-22-28(37)35-30(40)38(26-17(4)10-11-33-24(26)16(2)3)29(22)34-25(23(27)31)19-8-6-7-9-20(19)32/h2*5-11,16,18H,1,12-15H2,2-4H3/t2*18-/m00/s1.

What are the key properties of (7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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?

(7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 1150.09 g/mol, XLogP of 9.33, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 167584337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).