2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid

C29H31FN4O6 — CID 135424018

IUPAC2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NC(CCCCCC(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C29H31FN4O6/c1-4-12-34(16-19-14-22-25(13-17(19)2)31-18(3)32-28(22)38)20-10-11-21(23(30)15-20)27(37)33-24(29(39)40)8-6-5-7-9-26(35)36/h1,10-11,13-15,24H,5-9,12,16H2,2-3H3,(H,33,37)(H,35,36)(H,39,40)(H,31,32,38)
InChIKeyRZPPBPSLWSZURZ-UHFFFAOYSA-N
MW550.59 g/mol
LogP3.54
Rot. Bonds13

About 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid

2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid (PubChem CID 135424018) has the molecular formula C29H31FN4O6 and a molecular weight of 550.59 g/mol. Its IUPAC name is 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid
PubChem CID135424018
Molecular FormulaC29H31FN4O6
Molecular Weight550.59 g/mol
Exact Mass550.22
IUPAC Name2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NC(CCCCCC(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C29H31FN4O6/c1-4-12-34(16-19-14-22-25(13-17(19)2)31-18(3)32-28(22)38)20-10-11-21(23(30)15-20)27(37)33-24(29(39)40)8-6-5-7-9-26(35)36/h1,10-11,13-15,24H,5-9,12,16H2,2-3H3,(H,33,37)(H,35,36)(H,39,40)(H,31,32,38)
InChIKeyRZPPBPSLWSZURZ-UHFFFAOYSA-N
XLogP3.54
TPSA152.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid?
The IUPAC name of 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid (CID 135424018) is 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid.
What is the SMILES notation for 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid?
The canonical SMILES for 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NC(CCCCCC(=O)O)C(=O)O)c(F)c1.
What is the InChIKey of 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid?
The InChIKey is RZPPBPSLWSZURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O6/c1-4-12-34(16-19-14-22-25(13-17(19)2)31-18(3)32-28(22)38)20-10-11-21(23(30)15-20)27(37)33-24(29(39)40)8-6-5-7-9-26(35)36/h1,10-11,13-15,24H,5-9,12,16H2,2-3H3,(H,33,37)(H,35,36)(H,39,40)(H,31,32,38).
What are the key properties of 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid?
2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid has a molecular weight of 550.59 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]octanedioic acid is sourced from PubChem (CID 135424018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).