(4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine

C17H20F4N4 — CID 125165033

IUPAC(4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine
SMILESCc1nc(N2CCC[C@@H](NCC(F)(F)F)CC2)nc2ccc(F)cc12
InChIInChI=1S/C17H20F4N4/c1-11-14-9-12(18)4-5-15(14)24-16(23-11)25-7-2-3-13(6-8-25)22-10-17(19,20)21/h4-5,9,13,22H,2-3,6-8,10H2,1H3/t13-/m1/s1
InChIKeyGDDNZVMNUIZLSF-CYBMUJFWSA-N
MW356.37 g/mol
LogP3.59
Rot. Bonds3

About (4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine

(4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine (PubChem CID 125165033) has the molecular formula C17H20F4N4 and a molecular weight of 356.37 g/mol. Its IUPAC name is (4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine.

Molecular Properties

Compound Name(4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine
PubChem CID125165033
Molecular FormulaC17H20F4N4
Molecular Weight356.37 g/mol
Exact Mass356.16
IUPAC Name(4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine
SMILESCc1nc(N2CCC[C@@H](NCC(F)(F)F)CC2)nc2ccc(F)cc12
InChIInChI=1S/C17H20F4N4/c1-11-14-9-12(18)4-5-15(14)24-16(23-11)25-7-2-3-13(6-8-25)22-10-17(19,20)21/h4-5,9,13,22H,2-3,6-8,10H2,1H3/t13-/m1/s1
InChIKeyGDDNZVMNUIZLSF-CYBMUJFWSA-N
XLogP3.59
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine?
The IUPAC name of (4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine (CID 125165033) is (4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine.
What is the SMILES notation for (4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine?
The canonical SMILES for (4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine is Cc1nc(N2CCC[C@@H](NCC(F)(F)F)CC2)nc2ccc(F)cc12.
What is the InChIKey of (4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine?
The InChIKey is GDDNZVMNUIZLSF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20F4N4/c1-11-14-9-12(18)4-5-15(14)24-16(23-11)25-7-2-3-13(6-8-25)22-10-17(19,20)21/h4-5,9,13,22H,2-3,6-8,10H2,1H3/t13-/m1/s1.
What are the key properties of (4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine?
(4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine has a molecular weight of 356.37 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine is sourced from PubChem (CID 125165033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).