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

C29H32ClF2N3O5 — CID 73056602

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

(2R)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 73056602) has the molecular formula C29H32ClF2N3O5 and a molecular weight of 576.04 g/mol. Its IUPAC name is (2R)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 73056602
• Molecular Formula: C29H32ClF2N3O5
• Molecular Weight: 576.04 g/mol
• Exact Mass: 575.20
• IUPAC Name: (2R)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-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(F)F)ccc3ccccc23)c2ccccc2OC12CCOCC2.Cl
• InChI: InChI=1S/C29H31F2N3O5.ClH/c1-18(32-2)26(35)33-25-27(36)34(22-9-5-6-10-24(22)39-29(25)13-15-37-16-14-29)17-21-20-8-4-3-7-19(20)11-12-23(21)38-28(30)31;/h3-12,18,25,28,32H,13-17H2,1-2H3,(H,33,35);1H/t18-,25-;/m1./s1
• InChIKey: YHYBLFYAIRQTQG-IISBEVRKSA-N
• XLogP: 4.43
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.04
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 73056602) is (2R)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride.

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

The canonical SMILES for (2R)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-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(F)F)ccc3ccccc23)c2ccccc2OC12CCOCC2.Cl.

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

The InChIKey is YHYBLFYAIRQTQG-IISBEVRKSA-N. The full InChI is InChI=1S/C29H31F2N3O5.ClH/c1-18(32-2)26(35)33-25-27(36)34(22-9-5-6-10-24(22)39-29(25)13-15-37-16-14-29)17-21-20-8-4-3-7-19(20)11-12-23(21)38-28(30)31;/h3-12,18,25,28,32H,13-17H2,1-2H3,(H,33,35);1H/t18-,25-;/m1./s1.

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

(2R)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 576.04 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 73056602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).