11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C32H30ClF2N5O3S — CID 165159516

About 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 165159516) has the molecular formula C32H30ClF2N5O3S and a molecular weight of 638.14 g/mol. Its IUPAC name is 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-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: 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• PubChem CID: 165159516
• Molecular Formula: C32H30ClF2N5O3S
• Molecular Weight: 638.14 g/mol
• Exact Mass: 637.17
• IUPAC Name: 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)SCC2C1
• InChI: InChI=1S/C32H30ClF2N5O3S/c1-6-21(42)38-12-17(5)39-18(13-38)14-44-30-24-29(26(35)23(25(30)33)22-19(34)8-7-9-20(22)41)40(32(43)37-31(24)39)28-16(4)10-11-36-27(28)15(2)3/h6-11,15,17-18,41H,1,12-14H2,2-5H3
• InChIKey: FOAMFPGFQRLTBP-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.14
LogP ≤ 5	6.21
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 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-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 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 165159516) is 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-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 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-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 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)SCC2C1.

What is the InChIKey of 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-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 FOAMFPGFQRLTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N5O3S/c1-6-21(42)38-12-17(5)39-18(13-38)14-44-30-24-29(26(35)23(25(30)33)22-19(34)8-7-9-20(22)41)40(32(43)37-31(24)39)28-16(4)10-11-36-27(28)15(2)3/h6-11,15,17-18,41H,1,12-14H2,2-5H3.

What are the key properties of 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-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 638.14 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-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 165159516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).