4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid

C17H13ClFN3O3 — CID 178097340

IUPAC4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid
SMILESCc1nc2cc(Cl)c(CNc3ccc(C(=O)O)cc3F)cc2c(=O)[nH]1
InChIInChI=1S/C17H13ClFN3O3/c1-8-21-15-6-12(18)10(4-11(15)16(23)22-8)7-20-14-3-2-9(17(24)25)5-13(14)19/h2-6,20H,7H2,1H3,(H,24,25)(H,21,22,23)
InChIKeySHHXBFYWBLBVGA-UHFFFAOYSA-N
MW361.76 g/mol
LogP3.33
Rot. Bonds4

About 4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid

4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid (PubChem CID 178097340) has the molecular formula C17H13ClFN3O3 and a molecular weight of 361.76 g/mol. Its IUPAC name is 4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid
PubChem CID178097340
Molecular FormulaC17H13ClFN3O3
Molecular Weight361.76 g/mol
Exact Mass361.06
IUPAC Name4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid
SMILESCc1nc2cc(Cl)c(CNc3ccc(C(=O)O)cc3F)cc2c(=O)[nH]1
InChIInChI=1S/C17H13ClFN3O3/c1-8-21-15-6-12(18)10(4-11(15)16(23)22-8)7-20-14-3-2-9(17(24)25)5-13(14)19/h2-6,20H,7H2,1H3,(H,24,25)(H,21,22,23)
InChIKeySHHXBFYWBLBVGA-UHFFFAOYSA-N
XLogP3.33
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid (CID 178097340) is 4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid is Cc1nc2cc(Cl)c(CNc3ccc(C(=O)O)cc3F)cc2c(=O)[nH]1.
What is the InChIKey of 4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid?
The InChIKey is SHHXBFYWBLBVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3/c1-8-21-15-6-12(18)10(4-11(15)16(23)22-8)7-20-14-3-2-9(17(24)25)5-13(14)19/h2-6,20H,7H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid?
4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid has a molecular weight of 361.76 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)methylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 178097340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).