tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate

C33H36FN5O5 — CID 164839825

About tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate

tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate (PubChem CID 164839825) has the molecular formula C33H36FN5O5 and a molecular weight of 601.68 g/mol. Its IUPAC name is tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
• PubChem CID: 164839825
• Molecular Formula: C33H36FN5O5
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.27
• IUPAC Name: tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CN(C(=O)OC(C)(C)C)CCN21
• InChI: InChI=1S/C33H36FN5O5/c1-18(2)28-29(19(3)10-11-35-28)39-23-14-20(26-22(34)8-7-9-24(26)40)15-25-27(23)30(36-31(39)41)38-13-12-37(16-21(38)17-43-25)32(42)44-33(4,5)6/h7-11,14-15,18,21,40H,12-13,16-17H2,1-6H3/t21-/m0/s1
• InChIKey: BCOIVNUELRBLAG-NRFANRHFSA-N
• XLogP: 5.54
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?

The IUPAC name of tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate (CID 164839825) is tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate.

What is the SMILES notation for tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?

The canonical SMILES for tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CN(C(=O)OC(C)(C)C)CCN21.

What is the InChIKey of tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?

The InChIKey is BCOIVNUELRBLAG-NRFANRHFSA-N. The full InChI is InChI=1S/C33H36FN5O5/c1-18(2)28-29(19(3)10-11-35-28)39-23-14-20(26-22(34)8-7-9-24(26)40)15-25-27(23)30(36-31(39)41)38-13-12-37(16-21(38)17-43-25)32(42)44-33(4,5)6/h7-11,14-15,18,21,40H,12-13,16-17H2,1-6H3/t21-/m0/s1.

What are the key properties of tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?

tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate has a molecular weight of 601.68 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate is sourced from PubChem (CID 164839825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).