2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one

C27H24FN7O4 — CID 10230151

IUPAC2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc(N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1O
InChIInChI=1S/C27H24FN7O4/c28-18-7-5-17(6-8-18)16-33-24-4-2-1-3-23(24)30-26(33)29-19-11-13-32(14-12-19)27-31-22-10-9-20(35(38)39)15-21(22)25(36)34(27)37/h1-10,15,19,37H,11-14,16H2,(H,29,30)
InChIKeyASCGVQAENUBLAM-UHFFFAOYSA-N
MW529.53 g/mol
LogP4.16
Rot. Bonds6

About 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one

2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one (PubChem CID 10230151) has the molecular formula C27H24FN7O4 and a molecular weight of 529.53 g/mol. Its IUPAC name is 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one
PubChem CID10230151
Molecular FormulaC27H24FN7O4
Molecular Weight529.53 g/mol
Exact Mass529.19
IUPAC Name2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc(N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1O
InChIInChI=1S/C27H24FN7O4/c28-18-7-5-17(6-8-18)16-33-24-4-2-1-3-23(24)30-26(33)29-19-11-13-32(14-12-19)27-31-22-10-9-20(35(38)39)15-21(22)25(36)34(27)37/h1-10,15,19,37H,11-14,16H2,(H,29,30)
InChIKeyASCGVQAENUBLAM-UHFFFAOYSA-N
XLogP4.16
TPSA131.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one?
The IUPAC name of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one (CID 10230151) is 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one.
What is the SMILES notation for 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one?
The canonical SMILES for 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2nc(N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1O.
What is the InChIKey of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one?
The InChIKey is ASCGVQAENUBLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O4/c28-18-7-5-17(6-8-18)16-33-24-4-2-1-3-23(24)30-26(33)29-19-11-13-32(14-12-19)27-31-22-10-9-20(35(38)39)15-21(22)25(36)34(27)37/h1-10,15,19,37H,11-14,16H2,(H,29,30).
What are the key properties of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one?
2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one has a molecular weight of 529.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one is sourced from PubChem (CID 10230151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).