(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride

C32H33ClN6O4 — CID 73356962

About (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 73356962) has the molecular formula C32H33ClN6O4 and a molecular weight of 601.11 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 73356962
• Molecular Formula: C32H33ClN6O4
• Molecular Weight: 601.11 g/mol
• Exact Mass: 600.23
• IUPAC Name: (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl
• InChI: InChI=1S/C32H32N6O4.ClH/c1-21(34-2)30(39)35-29-31(40)37(27-13-7-8-14-28(27)42-32(29)15-17-41-18-16-32)20-24-23-10-4-6-12-26(23)38(36-24)25-11-5-3-9-22(25)19-33;/h3-14,21,29,34H,15-18,20H2,1-2H3,(H,35,39);1H/t21-,29+;/m0./s1
• InChIKey: DNQXYXSYYRSQTF-ZIJQNXQSSA-N
• XLogP: 3.89
• TPSA: 121.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.11
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 73356962) is (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl.

What is the InChIKey of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is DNQXYXSYYRSQTF-ZIJQNXQSSA-N. The full InChI is InChI=1S/C32H32N6O4.ClH/c1-21(34-2)30(39)35-29-31(40)37(27-13-7-8-14-28(27)42-32(29)15-17-41-18-16-32)20-24-23-10-4-6-12-26(23)38(36-24)25-11-5-3-9-22(25)19-33;/h3-14,21,29,34H,15-18,20H2,1-2H3,(H,35,39);1H/t21-,29+;/m0./s1.

What are the key properties of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?

(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 601.11 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 73356962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).