3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide

C29H26ClFN6O4 — CID 126568124

About 3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide

3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide (PubChem CID 126568124) has the molecular formula C29H26ClFN6O4 and a molecular weight of 577.02 g/mol. Its IUPAC name is 3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide
• PubChem CID: 126568124
• Molecular Formula: C29H26ClFN6O4
• Molecular Weight: 577.02 g/mol
• Exact Mass: 576.17
• IUPAC Name: 3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide
• SMILES: Nc1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCCC4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)ccc12
• InChI: InChI=1S/C29H26ClFN6O4/c30-19-9-10-20-23(24(19)31)29(41-28(40)34-20)11-4-12-37(15-29)27(39)22(13-16-5-2-1-3-6-16)33-26(38)17-7-8-18-21(14-17)35-36-25(18)32/h1-3,5-10,14,22H,4,11-13,15H2,(H,33,38)(H,34,40)(H3,32,35,36)/t22-,29?/m0/s1
• InChIKey: RFHXJJPDVMCOEC-RBQQCVMASA-N
• XLogP: 4.36
• TPSA: 142.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.02
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide?

The IUPAC name of 3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide (CID 126568124) is 3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide.

What is the SMILES notation for 3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide?

The canonical SMILES for 3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide is Nc1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCCC4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)ccc12.

What is the InChIKey of 3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide?

The InChIKey is RFHXJJPDVMCOEC-RBQQCVMASA-N. The full InChI is InChI=1S/C29H26ClFN6O4/c30-19-9-10-20-23(24(19)31)29(41-28(40)34-20)11-4-12-37(15-29)27(39)22(13-16-5-2-1-3-6-16)33-26(38)17-7-8-18-21(14-17)35-36-25(18)32/h1-3,5-10,14,22H,4,11-13,15H2,(H,33,38)(H,34,40)(H3,32,35,36)/t22-,29?/m0/s1.

What are the key properties of 3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide?

3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide has a molecular weight of 577.02 g/mol, XLogP of 4.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 126568124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).