(2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid

C32H37F2N5O7S — CID 174219803

About (2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid

(2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid (PubChem CID 174219803) has the molecular formula C32H37F2N5O7S and a molecular weight of 673.74 g/mol. Its IUPAC name is (2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: (2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid
• PubChem CID: 174219803
• Molecular Formula: C32H37F2N5O7S
• Molecular Weight: 673.74 g/mol
• Exact Mass: 673.24
• IUPAC Name: (2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid
• SMILES: O=C(O)N(c1ccc([N+](=O)[O-])cc1F)C1CC(CN2CCC(COc3cc(F)c4c(=O)[nH]c(CSC5CCOCC5)nc4c3)CC2)C1
• InChI: InChI=1S/C32H37F2N5O7S/c33-25-13-21(39(43)44)1-2-28(25)38(32(41)42)22-11-20(12-22)16-37-7-3-19(4-8-37)17-46-23-14-26(34)30-27(15-23)35-29(36-31(30)40)18-47-24-5-9-45-10-6-24/h1-2,13-15,19-20,22,24H,3-12,16-18H2,(H,41,42)(H,35,36,40)
• InChIKey: ZJNZLRSKBSNGPH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 151.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.74
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid?

The IUPAC name of (2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid (CID 174219803) is (2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid.

What is the SMILES notation for (2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid?

The canonical SMILES for (2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid is O=C(O)N(c1ccc([N+](=O)[O-])cc1F)C1CC(CN2CCC(COc3cc(F)c4c(=O)[nH]c(CSC5CCOCC5)nc4c3)CC2)C1.

What is the InChIKey of (2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid?

The InChIKey is ZJNZLRSKBSNGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N5O7S/c33-25-13-21(39(43)44)1-2-28(25)38(32(41)42)22-11-20(12-22)16-37-7-3-19(4-8-37)17-46-23-14-26(34)30-27(15-23)35-29(36-31(30)40)18-47-24-5-9-45-10-6-24/h1-2,13-15,19-20,22,24H,3-12,16-18H2,(H,41,42)(H,35,36,40).

What are the key properties of (2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid?

(2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid has a molecular weight of 673.74 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 174219803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).