(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C28H29ClFN5O4 — CID 155261050

About (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 155261050) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 g/mol. Its IUPAC name is (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

• Compound Name: (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• PubChem CID: 155261050
• Molecular Formula: C28H29ClFN5O4
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.19
• IUPAC Name: (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(C4CCN(C)CC4)c4cc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1
• InChI: InChI=1S/C28H29ClFN5O4/c1-3-22(37)33-11-12-34-17(14-33)15-39-26-24-20(13-18(25(26)29)23-19(30)5-4-6-21(23)36)35(28(38)31-27(24)34)16-7-9-32(2)10-8-16/h3-6,13,16-17,36H,1,7-12,14-15H2,2H3/t17-/m0/s1
• InChIKey: KIIJQECBGHQXMZ-KRWDZBQOSA-N
• XLogP: 3.42
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The IUPAC name of (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 155261050) is (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

What is the SMILES notation for (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The canonical SMILES for (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(C4CCN(C)CC4)c4cc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1.

What is the InChIKey of (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The InChIKey is KIIJQECBGHQXMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c1-3-22(37)33-11-12-34-17(14-33)15-39-26-24-20(13-18(25(26)29)23-19(30)5-4-6-21(23)36)35(28(38)31-27(24)34)16-7-9-32(2)10-8-16/h3-6,13,16-17,36H,1,7-12,14-15H2,2H3/t17-/m0/s1.

What are the key properties of (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 554.02 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 155261050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).