(4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C20H19N3O3 — CID 41005899

About (4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

(4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 41005899) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
• PubChem CID: 41005899
• Molecular Formula: C20H19N3O3
• Molecular Weight: 349.39 g/mol
• Exact Mass: 349.14
• IUPAC Name: (4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
• SMILES: CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccccc1OCC#N
• InChI: InChI=1S/C20H19N3O3/c1-20(2)9-14(24)18-16(10-20)26-19(23)13(11-22)17(18)12-5-3-4-6-15(12)25-8-7-21/h3-6,17H,8-10,23H2,1-2H3/t17-/m0/s1
• InChIKey: FNLGCLKLIHPBFZ-KRWDZBQOSA-N
• XLogP: 3.04
• TPSA: 109.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.39
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 41005899) is (4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccccc1OCC#N.

What is the InChIKey of (4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

The InChIKey is FNLGCLKLIHPBFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-20(2)9-14(24)18-16(10-20)26-19(23)13(11-22)17(18)12-5-3-4-6-15(12)25-8-7-21/h3-6,17H,8-10,23H2,1-2H3/t17-/m0/s1.

What are the key properties of (4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

(4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 349.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 41005899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).