(7S)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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

C31H28ClF3N6O4 — CID 164839960

About (7S)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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 164839960) has the molecular formula C31H28ClF3N6O4 and a molecular weight of 641.05 g/mol. Its IUPAC name is (7S)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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: 164839960
• Molecular Formula: C31H28ClF3N6O4
• Molecular Weight: 641.05 g/mol
• Exact Mass: 640.18
• IUPAC Name: (7S)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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(-c5ccccc5OC(F)(F)F)c(Cl)c(c34)OC[C@@H]2C1
• InChI: InChI=1S/C31H28ClF3N6O4/c1-5-21(42)39-12-13-40-18(14-39)15-44-27-22-28(40)38-30(43)41(26-17(4)10-11-36-24(26)16(2)3)29(22)37-25(23(27)32)19-8-6-7-9-20(19)45-31(33,34)35/h5-11,16,18H,1,12-15H2,2-4H3/t18-/m0/s1
• InChIKey: MRKJCSRMFOTFIQ-SFHVURJKSA-N
• XLogP: 5.42
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.05
LogP ≤ 5	5.42
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 (7S)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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 164839960) is (7S)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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(-c5ccccc5OC(F)(F)F)c(Cl)c(c34)OC[C@@H]2C1.

What is the InChIKey of (7S)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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 MRKJCSRMFOTFIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C31H28ClF3N6O4/c1-5-21(42)39-12-13-40-18(14-39)15-44-27-22-28(40)38-30(43)41(26-17(4)10-11-36-24(26)16(2)3)29(22)37-25(23(27)32)19-8-6-7-9-20(19)45-31(33,34)35/h5-11,16,18H,1,12-15H2,2-4H3/t18-/m0/s1.

What are the key properties of (7S)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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 641.05 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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 164839960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).