5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C30H36FN5O5S — CID 170749619

About 5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 170749619) has the molecular formula C30H36FN5O5S and a molecular weight of 597.71 g/mol. Its IUPAC name is 5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
• PubChem CID: 170749619
• Molecular Formula: C30H36FN5O5S
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.24
• IUPAC Name: 5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
• SMILES: O=c1[nH]c(CSC2CCOCC2)nc2cc(OCCC3CCN(C4CN(c5ccc([N+](=O)[O-])cc5)C4)CC3)cc(F)c12
• InChI: InChI=1S/C30H36FN5O5S/c31-26-15-24(16-27-29(26)30(37)33-28(32-27)19-42-25-8-12-40-13-9-25)41-14-7-20-5-10-34(11-6-20)23-17-35(18-23)21-1-3-22(4-2-21)36(38)39/h1-4,15-16,20,23,25H,5-14,17-19H2,(H,32,33,37)
• InChIKey: IAOUIMYRHGFHGB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 113.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?

The IUPAC name of 5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 170749619) is 5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

What is the SMILES notation for 5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?

The canonical SMILES for 5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCOCC2)nc2cc(OCCC3CCN(C4CN(c5ccc([N+](=O)[O-])cc5)C4)CC3)cc(F)c12.

What is the InChIKey of 5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?

The InChIKey is IAOUIMYRHGFHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O5S/c31-26-15-24(16-27-29(26)30(37)33-28(32-27)19-42-25-8-12-40-13-9-25)41-14-7-20-5-10-34(11-6-20)23-17-35(18-23)21-1-3-22(4-2-21)36(38)39/h1-4,15-16,20,23,25H,5-14,17-19H2,(H,32,33,37).

What are the key properties of 5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?

5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 597.71 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 170749619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).