6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one

C24H26FN3O4 — CID 145217954

About 6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one

6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one (PubChem CID 145217954) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one.

Molecular Properties

• Compound Name: 6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one
• PubChem CID: 145217954
• Molecular Formula: C24H26FN3O4
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.19
• IUPAC Name: 6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one
• SMILES: Cc1c(Cc2ccc(/N=C/C=CN)cc2)cc2c(c1F)OCN([C@H]1CCOC[C@@H]1O)C2=O
• InChI: InChI=1S/C24H26FN3O4/c1-15-17(11-16-3-5-18(6-4-16)27-9-2-8-26)12-19-23(22(15)25)32-14-28(24(19)30)20-7-10-31-13-21(20)29/h2-6,8-9,12,20-21,29H,7,10-11,13-14,26H2,1H3/b8-2?,27-9+/t20-,21-/m0/s1
• InChIKey: NCTBQHGWUKMSGC-IKKCILGISA-N
• XLogP: 2.84
• TPSA: 97.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one?

The IUPAC name of 6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one (CID 145217954) is 6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one.

What is the SMILES notation for 6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one?

The canonical SMILES for 6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one is Cc1c(Cc2ccc(/N=C/C=CN)cc2)cc2c(c1F)OCN([C@H]1CCOC[C@@H]1O)C2=O.

What is the InChIKey of 6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one?

The InChIKey is NCTBQHGWUKMSGC-IKKCILGISA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-15-17(11-16-3-5-18(6-4-16)27-9-2-8-26)12-19-23(22(15)25)32-14-28(24(19)30)20-7-10-31-13-21(20)29/h2-6,8-9,12,20-21,29H,7,10-11,13-14,26H2,1H3/b8-2?,27-9+/t20-,21-/m0/s1.

What are the key properties of 6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one?

6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one has a molecular weight of 439.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 145217954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).