2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid

C22H20FN3O3 — CID 58695053

IUPAC2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid
SMILESC#CCN(Cc1cc2c(=O)n(C)c(C)nc2cc1C)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C22H20FN3O3/c1-5-8-26(16-6-7-17(22(28)29)19(23)11-16)12-15-10-18-20(9-13(15)2)24-14(3)25(4)21(18)27/h1,6-7,9-11H,8,12H2,2-4H3,(H,28,29)
InChIKeyDPNPLURDHFFOOM-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.03
Rot. Bonds5

About 2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid

2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid (PubChem CID 58695053) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid
PubChem CID58695053
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid
SMILESC#CCN(Cc1cc2c(=O)n(C)c(C)nc2cc1C)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C22H20FN3O3/c1-5-8-26(16-6-7-17(22(28)29)19(23)11-16)12-15-10-18-20(9-13(15)2)24-14(3)25(4)21(18)27/h1,6-7,9-11H,8,12H2,2-4H3,(H,28,29)
InChIKeyDPNPLURDHFFOOM-UHFFFAOYSA-N
XLogP3.03
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid (CID 58695053) is 2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid is C#CCN(Cc1cc2c(=O)n(C)c(C)nc2cc1C)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid?
The InChIKey is DPNPLURDHFFOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-5-8-26(16-6-7-17(22(28)29)19(23)11-16)12-15-10-18-20(9-13(15)2)24-14(3)25(4)21(18)27/h1,6-7,9-11H,8,12H2,2-4H3,(H,28,29).
What are the key properties of 2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid?
2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid has a molecular weight of 393.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[prop-2-ynyl-[(2,3,7-trimethyl-4-oxoquinazolin-6-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 58695053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).