1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione

C29H26FN5O4 — CID 177016702

About 1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione

1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 177016702) has the molecular formula C29H26FN5O4 and a molecular weight of 527.56 g/mol. Its IUPAC name is 1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 177016702
• Molecular Formula: C29H26FN5O4
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.20
• IUPAC Name: 1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
• SMILES: CC12CN(Cc3ccc(-c4ncco4)cc3)CCC1(c1ccc3ncc(N4CCC(=O)NC4=O)cc3c1F)O2
• InChI: InChI=1S/C29H26FN5O4/c1-28-17-34(16-18-2-4-19(5-3-18)26-31-10-13-38-26)12-9-29(28,39-28)22-6-7-23-21(25(22)30)14-20(15-32-23)35-11-8-24(36)33-27(35)37/h2-7,10,13-15H,8-9,11-12,16-17H2,1H3,(H,33,36,37)
• InChIKey: RCGTUTNIAJHZQB-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 104.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione (CID 177016702) is 1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione is CC12CN(Cc3ccc(-c4ncco4)cc3)CCC1(c1ccc3ncc(N4CCC(=O)NC4=O)cc3c1F)O2.

What is the InChIKey of 1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is RCGTUTNIAJHZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O4/c1-28-17-34(16-18-2-4-19(5-3-18)26-31-10-13-38-26)12-9-29(28,39-28)22-6-7-23-21(25(22)30)14-20(15-32-23)35-11-8-24(36)33-27(35)37/h2-7,10,13-15H,8-9,11-12,16-17H2,1H3,(H,33,36,37).

What are the key properties of 1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?

1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 527.56 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177016702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).