tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate

C28H39BrClN3O5 — CID 177285066

About tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate

tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate (PubChem CID 177285066) has the molecular formula C28H39BrClN3O5 and a molecular weight of 612.99 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate
• PubChem CID: 177285066
• Molecular Formula: C28H39BrClN3O5
• Molecular Weight: 612.99 g/mol
• Exact Mass: 611.18
• IUPAC Name: tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CCCC[C@@H](NC(=O)OCCCc2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)C1
• InChI: InChI=1S/C28H39BrClN3O5/c1-28(2,3)38-26(34)18-9-4-5-10-19(15-18)32-27(35)37-14-8-11-20-22(30)16-23-21(25(20)29)17-31-33(23)24-12-6-7-13-36-24/h16-19,24H,4-15H2,1-3H3,(H,32,35)/t18?,19-,24?/m1/s1
• InChIKey: WFFURBBYJLNEPO-IQJRZOLZSA-N
• XLogP: 7.10
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.99
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate (CID 177285066) is tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate is CC(C)(C)OC(=O)C1CCCC[C@@H](NC(=O)OCCCc2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)C1.

What is the InChIKey of tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate?

The InChIKey is WFFURBBYJLNEPO-IQJRZOLZSA-N. The full InChI is InChI=1S/C28H39BrClN3O5/c1-28(2,3)38-26(34)18-9-4-5-10-19(15-18)32-27(35)37-14-8-11-20-22(30)16-23-21(25(20)29)17-31-33(23)24-12-6-7-13-36-24/h16-19,24H,4-15H2,1-3H3,(H,32,35)/t18?,19-,24?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate?

tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate has a molecular weight of 612.99 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate is sourced from PubChem (CID 177285066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).