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

C28H33ClN4O5 — CID 72713166

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

(2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 72713166) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-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-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 72713166
• Molecular Formula: C28H33ClN4O5
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.21
• IUPAC Name: (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-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(Cc2c(OC)cnc3ccccc23)c2ccccc2OC12CCOCC2.Cl
• InChI: InChI=1S/C28H32N4O5.ClH/c1-18(29-2)26(33)31-25-27(34)32(17-20-19-8-4-5-9-21(19)30-16-24(20)35-3)22-10-6-7-11-23(22)37-28(25)12-14-36-15-13-28;/h4-11,16,18,25,29H,12-15,17H2,1-3H3,(H,31,33);1H/t18-,25+;/m0./s1
• InChIKey: HNZBABFXCINDMI-CDAQVASYSA-N
• XLogP: 3.23
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-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-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 72713166) is (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-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-[(3-methoxyquinolin-4-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-[(3-methoxyquinolin-4-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(Cc2c(OC)cnc3ccccc23)c2ccccc2OC12CCOCC2.Cl.

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

The InChIKey is HNZBABFXCINDMI-CDAQVASYSA-N. The full InChI is InChI=1S/C28H32N4O5.ClH/c1-18(29-2)26(33)31-25-27(34)32(17-20-19-8-4-5-9-21(19)30-16-24(20)35-3)22-10-6-7-11-23(22)37-28(25)12-14-36-15-13-28;/h4-11,16,18,25,29H,12-15,17H2,1-3H3,(H,31,33);1H/t18-,25+;/m0./s1.

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

(2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 541.05 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 72713166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).