1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one

C29H29ClN6O3 — CID 118472367

About 1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one

1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one (PubChem CID 118472367) has the molecular formula C29H29ClN6O3 and a molecular weight of 545.04 g/mol. Its IUPAC name is 1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one
• PubChem CID: 118472367
• Molecular Formula: C29H29ClN6O3
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.20
• IUPAC Name: 1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one
• SMILES: CC(N[C@@H](Cc1ccccc1)C(=O)N1C(=O)OC2(CCNC2)c2cc(Cl)ccc21)c1ccc2c(N)n[nH]c2c1
• InChI: InChI=1S/C29H29ClN6O3/c1-17(19-7-9-21-23(14-19)34-35-26(21)31)33-24(13-18-5-3-2-4-6-18)27(37)36-25-10-8-20(30)15-22(25)29(39-28(36)38)11-12-32-16-29/h2-10,14-15,17,24,32-33H,11-13,16H2,1H3,(H3,31,34,35)/t17?,24-,29?/m0/s1
• InChIKey: JGJIQXFPMSEVFC-UZGCURQHSA-N
• XLogP: 4.43
• TPSA: 125.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

The IUPAC name of 1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one (CID 118472367) is 1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one.

What is the SMILES notation for 1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

The canonical SMILES for 1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one is CC(N[C@@H](Cc1ccccc1)C(=O)N1C(=O)OC2(CCNC2)c2cc(Cl)ccc21)c1ccc2c(N)n[nH]c2c1.

What is the InChIKey of 1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

The InChIKey is JGJIQXFPMSEVFC-UZGCURQHSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c1-17(19-7-9-21-23(14-19)34-35-26(21)31)33-24(13-18-5-3-2-4-6-18)27(37)36-25-10-8-20(30)15-22(25)29(39-28(36)38)11-12-32-16-29/h2-10,14-15,17,24,32-33H,11-13,16H2,1H3,(H3,31,34,35)/t17?,24-,29?/m0/s1.

What are the key properties of 1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 545.04 g/mol, XLogP of 4.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 118472367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).