11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(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

C30H27ClFN5O4 — CID 165159275

About 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(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-fluoro-6-hydroxyphenyl)-15-(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 165159275) has the molecular formula C30H27ClFN5O4 and a molecular weight of 576.03 g/mol. Its IUPAC name is 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(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-fluoro-6-hydroxyphenyl)-15-(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: 165159275
• Molecular Formula: C30H27ClFN5O4
• Molecular Weight: 576.03 g/mol
• Exact Mass: 575.17
• IUPAC Name: 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(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)N1CCN2c3nc(=O)n(-c4cccnc4C(C)C)c4cc(-c5c(O)cccc5F)c(Cl)c(c34)OCC2C1
• InChI: InChI=1S/C30H27ClFN5O4/c1-4-23(39)35-11-12-36-17(14-35)15-41-28-25-21(13-18(26(28)31)24-19(32)7-5-9-22(24)38)37(30(40)34-29(25)36)20-8-6-10-33-27(20)16(2)3/h4-10,13,16-17,38H,1,11-12,14-15H2,2-3H3
• InChIKey: KOTGVTWHOPQJBB-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.03
LogP ≤ 5	4.66
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-fluoro-6-hydroxyphenyl)-15-(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-fluoro-6-hydroxyphenyl)-15-(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 165159275) is 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(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-fluoro-6-hydroxyphenyl)-15-(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-fluoro-6-hydroxyphenyl)-15-(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)N1CCN2c3nc(=O)n(-c4cccnc4C(C)C)c4cc(-c5c(O)cccc5F)c(Cl)c(c34)OCC2C1.

What is the InChIKey of 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(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 KOTGVTWHOPQJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O4/c1-4-23(39)35-11-12-36-17(14-35)15-41-28-25-21(13-18(26(28)31)24-19(32)7-5-9-22(24)38)37(30(40)34-29(25)36)20-8-6-10-33-27(20)16(2)3/h4-10,13,16-17,38H,1,11-12,14-15H2,2-3H3.

What are the key properties of 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(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-fluoro-6-hydroxyphenyl)-15-(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 576.03 g/mol, XLogP of 4.66, 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-fluoro-6-hydroxyphenyl)-15-(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 165159275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).