1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid

C21H18ClFN4O3 — CID 59212863

IUPAC1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid
SMILESCN(C)c1nc(-c2ccc(C(=O)N3CCC3C(=O)O)cc2F)nc2ccc(Cl)cc12
InChIInChI=1S/C21H18ClFN4O3/c1-26(2)19-14-10-12(22)4-6-16(14)24-18(25-19)13-5-3-11(9-15(13)23)20(28)27-8-7-17(27)21(29)30/h3-6,9-10,17H,7-8H2,1-2H3,(H,29,30)
InChIKeyRPNUTJMHQMGMJR-UHFFFAOYSA-N
MW428.85 g/mol
LogP3.45
Rot. Bonds4

About 1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid

1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid (PubChem CID 59212863) has the molecular formula C21H18ClFN4O3 and a molecular weight of 428.85 g/mol. Its IUPAC name is 1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid
PubChem CID59212863
Molecular FormulaC21H18ClFN4O3
Molecular Weight428.85 g/mol
Exact Mass428.11
IUPAC Name1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid
SMILESCN(C)c1nc(-c2ccc(C(=O)N3CCC3C(=O)O)cc2F)nc2ccc(Cl)cc12
InChIInChI=1S/C21H18ClFN4O3/c1-26(2)19-14-10-12(22)4-6-16(14)24-18(25-19)13-5-3-11(9-15(13)23)20(28)27-8-7-17(27)21(29)30/h3-6,9-10,17H,7-8H2,1-2H3,(H,29,30)
InChIKeyRPNUTJMHQMGMJR-UHFFFAOYSA-N
XLogP3.45
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid (CID 59212863) is 1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid is CN(C)c1nc(-c2ccc(C(=O)N3CCC3C(=O)O)cc2F)nc2ccc(Cl)cc12.
What is the InChIKey of 1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid?
The InChIKey is RPNUTJMHQMGMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3/c1-26(2)19-14-10-12(22)4-6-16(14)24-18(25-19)13-5-3-11(9-15(13)23)20(28)27-8-7-17(27)21(29)30/h3-6,9-10,17H,7-8H2,1-2H3,(H,29,30).
What are the key properties of 1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid?
1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid has a molecular weight of 428.85 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 59212863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).