N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride

C21H24ClNO5 — CID 52944177

About N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride

N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride (PubChem CID 52944177) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride
• PubChem CID: 52944177
• Molecular Formula: C21H24ClNO5
• Molecular Weight: 405.88 g/mol
• Exact Mass: 405.13
• IUPAC Name: N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride
• SMILES: COc1cc2c(c(OC)c1OC)-c1cccc(=O)cc1[C@@H](NC(C)=O)CC2.Cl
• InChI: InChI=1S/C21H23NO5.ClH/c1-12(23)22-17-9-8-13-10-18(25-2)20(26-3)21(27-4)19(13)15-7-5-6-14(24)11-16(15)17;/h5-7,10-11,17H,8-9H2,1-4H3,(H,22,23);1H/t17-;/m0./s1
• InChIKey: QUVYIPJXUMPVEI-LMOVPXPDSA-N
• XLogP: 3.28
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.88
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride?

The IUPAC name of N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride (CID 52944177) is N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride.

What is the SMILES notation for N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride?

The canonical SMILES for N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride is COc1cc2c(c(OC)c1OC)-c1cccc(=O)cc1[C@@H](NC(C)=O)CC2.Cl.

What is the InChIKey of N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride?

The InChIKey is QUVYIPJXUMPVEI-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H23NO5.ClH/c1-12(23)22-17-9-8-13-10-18(25-2)20(26-3)21(27-4)19(13)15-7-5-6-14(24)11-16(15)17;/h5-7,10-11,17H,8-9H2,1-4H3,(H,22,23);1H/t17-;/m0./s1.

What are the key properties of N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride?

N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride has a molecular weight of 405.88 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride is sourced from PubChem (CID 52944177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).