N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine

C17H13ClFN3O2 — CID 78901330

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine
SMILESFc1ccc2ncnc(NCc3cc(Cl)c4c(c3)OCCO4)c2c1
InChIInChI=1S/C17H13ClFN3O2/c18-13-5-10(6-15-16(13)24-4-3-23-15)8-20-17-12-7-11(19)1-2-14(12)21-9-22-17/h1-2,5-7,9H,3-4,8H2,(H,20,21,22)
InChIKeyJXEYUGDLVYPHDQ-UHFFFAOYSA-N
MW345.76 g/mol
LogP3.81
Rot. Bonds3

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine (PubChem CID 78901330) has the molecular formula C17H13ClFN3O2 and a molecular weight of 345.76 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine
PubChem CID78901330
Molecular FormulaC17H13ClFN3O2
Molecular Weight345.76 g/mol
Exact Mass345.07
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine
SMILESFc1ccc2ncnc(NCc3cc(Cl)c4c(c3)OCCO4)c2c1
InChIInChI=1S/C17H13ClFN3O2/c18-13-5-10(6-15-16(13)24-4-3-23-15)8-20-17-12-7-11(19)1-2-14(12)21-9-22-17/h1-2,5-7,9H,3-4,8H2,(H,20,21,22)
InChIKeyJXEYUGDLVYPHDQ-UHFFFAOYSA-N
XLogP3.81
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine (CID 78901330) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine is Fc1ccc2ncnc(NCc3cc(Cl)c4c(c3)OCCO4)c2c1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine?
The InChIKey is JXEYUGDLVYPHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O2/c18-13-5-10(6-15-16(13)24-4-3-23-15)8-20-17-12-7-11(19)1-2-14(12)21-9-22-17/h1-2,5-7,9H,3-4,8H2,(H,20,21,22).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine has a molecular weight of 345.76 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine is sourced from PubChem (CID 78901330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).