tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate

C25H29ClFN7O5 — CID 164839774

About tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate

tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate (PubChem CID 164839774) has the molecular formula C25H29ClFN7O5 and a molecular weight of 562.00 g/mol. Its IUPAC name is tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
• PubChem CID: 164839774
• Molecular Formula: C25H29ClFN7O5
• Molecular Weight: 562.00 g/mol
• Exact Mass: 561.19
• IUPAC Name: tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
• SMILES: COc1ncnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
• InChI: InChI=1S/C25H29ClFN7O5/c1-12(2)16-17(22(37-6)29-11-28-16)34-21-14-18(15(27)19(26)30-21)38-10-13-9-32(24(36)39-25(3,4)5)7-8-33(13)20(14)31-23(34)35/h11-13H,7-10H2,1-6H3/t13-/m1/s1
• InChIKey: CIZIHCOPZPNAFP-CYBMUJFWSA-N
• XLogP: 3.31
• TPSA: 124.80 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.00
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?

The IUPAC name of tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate (CID 164839774) is tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate.

What is the SMILES notation for tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?

The canonical SMILES for tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate is COc1ncnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.

What is the InChIKey of tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?

The InChIKey is CIZIHCOPZPNAFP-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H29ClFN7O5/c1-12(2)16-17(22(37-6)29-11-28-16)34-21-14-18(15(27)19(26)30-21)38-10-13-9-32(24(36)39-25(3,4)5)7-8-33(13)20(14)31-23(34)35/h11-13H,7-10H2,1-6H3/t13-/m1/s1.

What are the key properties of tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?

tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate has a molecular weight of 562.00 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate is sourced from PubChem (CID 164839774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).