(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride

C30H36BrClFN3O5 — CID 90037821

About (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride

(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride (PubChem CID 90037821) has the molecular formula C30H36BrClFN3O5 and a molecular weight of 652.99 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride
• PubChem CID: 90037821
• Molecular Formula: C30H36BrClFN3O5
• Molecular Weight: 652.99 g/mol
• Exact Mass: 651.15
• IUPAC Name: (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride
• SMILES: CC[C@H](NC)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)C2=C(OC13CCOCC3)C(F)=CCC2.Cl
• InChI: InChI=1S/C30H35BrFN3O5.ClH/c1-4-23(33-2)28(36)34-27-29(37)35(17-21-20-10-9-19(31)16-18(20)8-11-25(21)38-3)24-7-5-6-22(32)26(24)40-30(27)12-14-39-15-13-30;/h6,8-11,16,23,27,33H,4-5,7,12-15,17H2,1-3H3,(H,34,36);1H/t23-,27+;/m0./s1
• InChIKey: JWIYNFNTPDTLSM-UETCURACSA-N
• XLogP: 5.28
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.99
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride?

The IUPAC name of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride (CID 90037821) is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride?

The canonical SMILES for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride is CC[C@H](NC)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)C2=C(OC13CCOCC3)C(F)=CCC2.Cl.

What is the InChIKey of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride?

The InChIKey is JWIYNFNTPDTLSM-UETCURACSA-N. The full InChI is InChI=1S/C30H35BrFN3O5.ClH/c1-4-23(33-2)28(36)34-27-29(37)35(17-21-20-10-9-19(31)16-18(20)8-11-25(21)38-3)24-7-5-6-22(32)26(24)40-30(27)12-14-39-15-13-30;/h6,8-11,16,23,27,33H,4-5,7,12-15,17H2,1-3H3,(H,34,36);1H/t23-,27+;/m0./s1.

What are the key properties of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride?

(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride has a molecular weight of 652.99 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxospiro[6,7-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 90037821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).