N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide

C24H21N3O3 — CID 1068125

About N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide

N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide (PubChem CID 1068125) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
• PubChem CID: 1068125
• Molecular Formula: C24H21N3O3
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.16
• IUPAC Name: N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1
• InChI: InChI=1S/C24H21N3O3/c1-14(28)27-18-9-7-16(8-10-18)22-19(13-25)24(26)30-21-12-17(11-20(29)23(21)22)15-5-3-2-4-6-15/h2-10,17,22H,11-12,26H2,1H3,(H,27,28)/t17-,22+/m1/s1
• InChIKey: HRUJLUCMRLQBFM-VGSWGCGISA-N
• XLogP: 3.85
• TPSA: 105.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide (CID 1068125) is N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide is CC(=O)Nc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1.

What is the InChIKey of N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide?

The InChIKey is HRUJLUCMRLQBFM-VGSWGCGISA-N. The full InChI is InChI=1S/C24H21N3O3/c1-14(28)27-18-9-7-16(8-10-18)22-19(13-25)24(26)30-21-12-17(11-20(29)23(21)22)15-5-3-2-4-6-15/h2-10,17,22H,11-12,26H2,1H3,(H,27,28)/t17-,22+/m1/s1.

What are the key properties of N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide?

N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide has a molecular weight of 399.45 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide is sourced from PubChem (CID 1068125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).