11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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

C32H29ClF3N5O4 — CID 165159878

About 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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

11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 165159878) has the molecular formula C32H29ClF3N5O4 and a molecular weight of 640.06 g/mol. Its IUPAC name is 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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: 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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: 165159878
• Molecular Formula: C32H29ClF3N5O4
• Molecular Weight: 640.06 g/mol
• Exact Mass: 639.19
• IUPAC Name: 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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)N1CC2COc3c(Cl)c(-c4c(O)ccc(F)c4F)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
• InChI: InChI=1S/C32H29ClF3N5O4/c1-6-20(43)39-12-17-13-45-30-23-29(26(36)22(24(30)33)21-19(42)8-7-18(34)25(21)35)41(28-15(4)9-10-37-27(28)14(2)3)32(44)38-31(23)40(17)11-16(39)5/h6-10,14,16-17,42H,1,11-13H2,2-5H3
• InChIKey: LVMWVRANDYLRDH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.06
LogP ≤ 5	5.64
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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 165159878) is 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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)N1CC2COc3c(Cl)c(-c4c(O)ccc(F)c4F)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.

What is the InChIKey of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 LVMWVRANDYLRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O4/c1-6-20(43)39-12-17-13-45-30-23-29(26(36)22(24(30)33)21-19(42)8-7-18(34)25(21)35)41(28-15(4)9-10-37-27(28)14(2)3)32(44)38-31(23)40(17)11-16(39)5/h6-10,14,16-17,42H,1,11-13H2,2-5H3.

What are the key properties of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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?

11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 640.06 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 165159878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).