tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate

C25H33ClFN5O6 — CID 177041857

About tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate

tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate (PubChem CID 177041857) has the molecular formula C25H33ClFN5O6 and a molecular weight of 554.02 g/mol. Its IUPAC name is tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate
• PubChem CID: 177041857
• Molecular Formula: C25H33ClFN5O6
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.21
• IUPAC Name: tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate
• SMILES: CCOC(=O)C1(COc2nc3c4c(nc(Cl)c(F)c4n2)OC(C)CC(C(=O)OC(C)(C)C)NCCN3)CC1
• InChI: InChI=1S/C25H33ClFN5O6/c1-6-35-22(34)25(7-8-25)12-36-23-30-17-15-19(32-23)29-10-9-28-14(21(33)38-24(3,4)5)11-13(2)37-20(15)31-18(26)16(17)27/h13-14,28H,6-12H2,1-5H3,(H,29,30,32)
• InChIKey: VTTBXPHKFVGSFX-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
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 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate?

The IUPAC name of tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate (CID 177041857) is tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate.

What is the SMILES notation for tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate?

The canonical SMILES for tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate is CCOC(=O)C1(COc2nc3c4c(nc(Cl)c(F)c4n2)OC(C)CC(C(=O)OC(C)(C)C)NCCN3)CC1.

What is the InChIKey of tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate?

The InChIKey is VTTBXPHKFVGSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClFN5O6/c1-6-35-22(34)25(7-8-25)12-36-23-30-17-15-19(32-23)29-10-9-28-14(21(33)38-24(3,4)5)11-13(2)37-20(15)31-18(26)16(17)27/h13-14,28H,6-12H2,1-5H3,(H,29,30,32).

What are the key properties of tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate?

tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate has a molecular weight of 554.02 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate is sourced from PubChem (CID 177041857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).