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

C33H39F2N5O7S — CID 170749327

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

5-fluoro-7-[[1-[2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 170749327) has the molecular formula C33H39F2N5O7S and a molecular weight of 687.77 g/mol. Its IUPAC name is 5-fluoro-7-[[1-[2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 5-fluoro-7-[[1-[2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
• PubChem CID: 170749327
• Molecular Formula: C33H39F2N5O7S
• Molecular Weight: 687.77 g/mol
• Exact Mass: 687.25
• IUPAC Name: 5-fluoro-7-[[1-[2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
• SMILES: O=C(CC1(O)CCN(c2ccc([N+](=O)[O-])c(F)c2)CC1)N1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)CC1
• InChI: InChI=1S/C33H39F2N5O7S/c34-25-15-22(1-2-28(25)40(44)45)38-11-7-33(43,8-12-38)18-30(41)39-9-3-21(4-10-39)19-47-23-16-26(35)31-27(17-23)36-29(37-32(31)42)20-48-24-5-13-46-14-6-24/h1-2,15-17,21,24,43H,3-14,18-20H2,(H,36,37,42)
• InChIKey: YHTVYVGVBSSRRI-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 151.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.77
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[[1-[2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?

The IUPAC name of 5-fluoro-7-[[1-[2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 170749327) is 5-fluoro-7-[[1-[2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

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

The canonical SMILES for 5-fluoro-7-[[1-[2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is O=C(CC1(O)CCN(c2ccc([N+](=O)[O-])c(F)c2)CC1)N1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)CC1.

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

The InChIKey is YHTVYVGVBSSRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N5O7S/c34-25-15-22(1-2-28(25)40(44)45)38-11-7-33(43,8-12-38)18-30(41)39-9-3-21(4-10-39)19-47-23-16-26(35)31-27(17-23)36-29(37-32(31)42)20-48-24-5-13-46-14-6-24/h1-2,15-17,21,24,43H,3-14,18-20H2,(H,36,37,42).

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

5-fluoro-7-[[1-[2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 687.77 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-7-[[1-[2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 170749327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).