methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate

C19H17ClFN3O3 — CID 178098350

IUPACmethyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(C)c2cc3c(=O)[nH]c(C)nc3cc2Cl)c(F)c1
InChIInChI=1S/C19H17ClFN3O3/c1-9(22-16-5-4-11(6-15(16)21)19(26)27-3)12-7-13-17(8-14(12)20)23-10(2)24-18(13)25/h4-9,22H,1-3H3,(H,23,24,25)
InChIKeyCRQQPLCLCVWCTQ-UHFFFAOYSA-N
MW389.81 g/mol
LogP3.98
Rot. Bonds4

About methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate

methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate (PubChem CID 178098350) has the molecular formula C19H17ClFN3O3 and a molecular weight of 389.81 g/mol. Its IUPAC name is methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate
PubChem CID178098350
Molecular FormulaC19H17ClFN3O3
Molecular Weight389.81 g/mol
Exact Mass389.09
IUPAC Namemethyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(C)c2cc3c(=O)[nH]c(C)nc3cc2Cl)c(F)c1
InChIInChI=1S/C19H17ClFN3O3/c1-9(22-16-5-4-11(6-15(16)21)19(26)27-3)12-7-13-17(8-14(12)20)23-10(2)24-18(13)25/h4-9,22H,1-3H3,(H,23,24,25)
InChIKeyCRQQPLCLCVWCTQ-UHFFFAOYSA-N
XLogP3.98
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate (CID 178098350) is methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate is COC(=O)c1ccc(NC(C)c2cc3c(=O)[nH]c(C)nc3cc2Cl)c(F)c1.
What is the InChIKey of methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate?
The InChIKey is CRQQPLCLCVWCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O3/c1-9(22-16-5-4-11(6-15(16)21)19(26)27-3)12-7-13-17(8-14(12)20)23-10(2)24-18(13)25/h4-9,22H,1-3H3,(H,23,24,25).
What are the key properties of methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate?
methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate has a molecular weight of 389.81 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethylamino]-3-fluorobenzoate is sourced from PubChem (CID 178098350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).