tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate

C36H36ClFN4O7 — CID 118472270

About tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate

tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate (PubChem CID 118472270) has the molecular formula C36H36ClFN4O7 and a molecular weight of 691.16 g/mol. Its IUPAC name is tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate
• PubChem CID: 118472270
• Molecular Formula: C36H36ClFN4O7
• Molecular Weight: 691.16 g/mol
• Exact Mass: 690.23
• IUPAC Name: tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate
• SMILES: COC(=O)Nc1ccc2c(c1)cc(C(Cc1ccccc1)C(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)n2C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H36ClFN4O7/c1-35(2,3)49-34(46)42-27-14-11-23(39-32(44)47-4)18-22(27)19-28(42)24(17-21-9-6-5-7-10-21)31(43)41-16-8-15-36(20-41)29-26(40-33(45)48-36)13-12-25(37)30(29)38/h5-7,9-14,18-19,24H,8,15-17,20H2,1-4H3,(H,39,44)(H,40,45)/t24?,36-/m0/s1
• InChIKey: JTJBDKUEIHLYQI-OJZDPPLVSA-N
• XLogP: 7.80
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.16
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate (CID 118472270) is tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate is COC(=O)Nc1ccc2c(c1)cc(C(Cc1ccccc1)C(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)n2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate?

The InChIKey is JTJBDKUEIHLYQI-OJZDPPLVSA-N. The full InChI is InChI=1S/C36H36ClFN4O7/c1-35(2,3)49-34(46)42-27-14-11-23(39-32(44)47-4)18-22(27)19-28(42)24(17-21-9-6-5-7-10-21)31(43)41-16-8-15-36(20-41)29-26(40-33(45)48-36)13-12-25(37)30(29)38/h5-7,9-14,18-19,24H,8,15-17,20H2,1-4H3,(H,39,44)(H,40,45)/t24?,36-/m0/s1.

What are the key properties of tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate?

tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate has a molecular weight of 691.16 g/mol, XLogP of 7.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate is sourced from PubChem (CID 118472270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).