(7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

C18H15BrFN3O2 — CID 138513793

IUPAC(7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
SMILESC[C@@H]1Oc2cc3c(Nc4cccc(Br)c4F)ncnc3cc2O[C@@H]1C
InChIInChI=1S/C18H15BrFN3O2/c1-9-10(2)25-16-7-14-11(6-15(16)24-9)18(22-8-21-14)23-13-5-3-4-12(19)17(13)20/h3-10H,1-2H3,(H,21,22,23)/t9-,10+/m0/s1
InChIKeyAZFFAPPXPDLYRU-VHSXEESVSA-N
MW404.24 g/mol
LogP4.82
Rot. Bonds2

About (7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

(7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (PubChem CID 138513793) has the molecular formula C18H15BrFN3O2 and a molecular weight of 404.24 g/mol. Its IUPAC name is (7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.

Molecular Properties

Compound Name(7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
PubChem CID138513793
Molecular FormulaC18H15BrFN3O2
Molecular Weight404.24 g/mol
Exact Mass403.03
IUPAC Name(7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
SMILESC[C@@H]1Oc2cc3c(Nc4cccc(Br)c4F)ncnc3cc2O[C@@H]1C
InChIInChI=1S/C18H15BrFN3O2/c1-9-10(2)25-16-7-14-11(6-15(16)24-9)18(22-8-21-14)23-13-5-3-4-12(19)17(13)20/h3-10H,1-2H3,(H,21,22,23)/t9-,10+/m0/s1
InChIKeyAZFFAPPXPDLYRU-VHSXEESVSA-N
XLogP4.82
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
The IUPAC name of (7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (CID 138513793) is (7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.
What is the SMILES notation for (7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
The canonical SMILES for (7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is C[C@@H]1Oc2cc3c(Nc4cccc(Br)c4F)ncnc3cc2O[C@@H]1C.
What is the InChIKey of (7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
The InChIKey is AZFFAPPXPDLYRU-VHSXEESVSA-N. The full InChI is InChI=1S/C18H15BrFN3O2/c1-9-10(2)25-16-7-14-11(6-15(16)24-9)18(22-8-21-14)23-13-5-3-4-12(19)17(13)20/h3-10H,1-2H3,(H,21,22,23)/t9-,10+/m0/s1.
What are the key properties of (7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
(7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine has a molecular weight of 404.24 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is sourced from PubChem (CID 138513793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).