(4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile

C24H16ClN3O2 — CID 1130171

About (4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile

(4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 1130171) has the molecular formula C24H16ClN3O2 and a molecular weight of 413.86 g/mol. Its IUPAC name is (4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
• PubChem CID: 1130171
• Molecular Formula: C24H16ClN3O2
• Molecular Weight: 413.86 g/mol
• Exact Mass: 413.09
• IUPAC Name: (4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
• SMILES: COc1ccc2nc(Cl)c([C@@H]3C(C#N)=C(N)Oc4c3ccc3ccccc43)cc2c1
• InChI: InChI=1S/C24H16ClN3O2/c1-29-15-7-9-20-14(10-15)11-18(23(25)28-20)21-17-8-6-13-4-2-3-5-16(13)22(17)30-24(27)19(21)12-26/h2-11,21H,27H2,1H3/t21-/m1/s1
• InChIKey: XLVOXOANUZTNIZ-OAQYLSRUSA-N
• XLogP: 5.27
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.86
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile (CID 1130171) is (4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile is COc1ccc2nc(Cl)c([C@@H]3C(C#N)=C(N)Oc4c3ccc3ccccc43)cc2c1.

What is the InChIKey of (4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile?

The InChIKey is XLVOXOANUZTNIZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H16ClN3O2/c1-29-15-7-9-20-14(10-15)11-18(23(25)28-20)21-17-8-6-13-4-2-3-5-16(13)22(17)30-24(27)19(21)12-26/h2-11,21H,27H2,1H3/t21-/m1/s1.

What are the key properties of (4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile?

(4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 413.86 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 1130171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).