6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione

C35H31ClN4O5 — CID 166816491

About 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione

6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (PubChem CID 166816491) has the molecular formula C35H31ClN4O5 and a molecular weight of 623.11 g/mol. Its IUPAC name is 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.

Molecular Properties

• Compound Name: 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
• PubChem CID: 166816491
• Molecular Formula: C35H31ClN4O5
• Molecular Weight: 623.11 g/mol
• Exact Mass: 622.20
• IUPAC Name: 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
• SMILES: C=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3ccccc3N3CCOCC3)c3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
• InChI: InChI=1S/C35H31ClN4O5/c1-2-33(42)38-19-22(20-38)21-39-31-18-28(36)27(26-16-24(41)15-23-7-3-4-8-25(23)26)17-32(31)40(35(44)34(39)43)30-10-6-5-9-29(30)37-11-13-45-14-12-37/h2-10,15-18,22,41H,1,11-14,19-21H2
• InChIKey: JSWXIOQVKYENTF-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.11
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?

The IUPAC name of 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (CID 166816491) is 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.

What is the SMILES notation for 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?

The canonical SMILES for 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is C=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3ccccc3N3CCOCC3)c3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1.

What is the InChIKey of 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?

The InChIKey is JSWXIOQVKYENTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN4O5/c1-2-33(42)38-19-22(20-38)21-39-31-18-28(36)27(26-16-24(41)15-23-7-3-4-8-25(23)26)17-32(31)40(35(44)34(39)43)30-10-6-5-9-29(30)37-11-13-45-14-12-37/h2-10,15-18,22,41H,1,11-14,19-21H2.

What are the key properties of 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?

6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione has a molecular weight of 623.11 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is sourced from PubChem (CID 166816491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).