6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine

C18H16BrF2N3O3 — CID 167562992

IUPAC6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine
SMILESCCC(N)c1cccc(F)c1.O=C=O.O=c1[nH]cnc2ccc(Br)c(F)c12
InChIInChI=1S/C9H12FN.C8H4BrFN2O.CO2/c1-2-9(11)7-4-3-5-8(10)6-7;9-4-1-2-5-6(7(4)10)8(13)12-3-11-5;2-1-3/h3-6,9H,2,11H2,1H3;1-3H,(H,11,12,13);
InChIKeyDXGYJZUZQXLTIK-UHFFFAOYSA-N
MW440.24 g/mol
LogP3.48
Rot. Bonds2

About 6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine

6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine (PubChem CID 167562992) has the molecular formula C18H16BrF2N3O3 and a molecular weight of 440.24 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine
PubChem CID167562992
Molecular FormulaC18H16BrF2N3O3
Molecular Weight440.24 g/mol
Exact Mass439.03
IUPAC Name6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine
SMILESCCC(N)c1cccc(F)c1.O=C=O.O=c1[nH]cnc2ccc(Br)c(F)c12
InChIInChI=1S/C9H12FN.C8H4BrFN2O.CO2/c1-2-9(11)7-4-3-5-8(10)6-7;9-4-1-2-5-6(7(4)10)8(13)12-3-11-5;2-1-3/h3-6,9H,2,11H2,1H3;1-3H,(H,11,12,13);
InChIKeyDXGYJZUZQXLTIK-UHFFFAOYSA-N
XLogP3.48
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate
CID 164828990
carbon dioxide;1-(3-iodophenyl)propan-1-amine
CID 161357167
1-[3-(1-aminopropyl)phenyl]propan-1-amine
CID 20543882
(1S)-1-(3-fluorophenyl)butan-1-amine
CID 78961002
1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine
CID 106763293
1-(3-fluorophenyl)butan-1-amine;hydrochloride
CID 86262882
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
(1S)-2-fluoro-1-(3-fluorophenyl)ethanamine;hydrochloride
CID 171199137
1-(3-fluorophenyl)-2-(1H-imidazol-2-yl)ethanamine
CID 43162896
2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine
CID 107525232
(1R)-1-(3-bromo-2-fluorophenyl)propan-1-amine
CID 131190372

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine?
The IUPAC name of 6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine (CID 167562992) is 6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine.
What is the SMILES notation for 6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine?
The canonical SMILES for 6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine is CCC(N)c1cccc(F)c1.O=C=O.O=c1[nH]cnc2ccc(Br)c(F)c12.
What is the InChIKey of 6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine?
The InChIKey is DXGYJZUZQXLTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN.C8H4BrFN2O.CO2/c1-2-9(11)7-4-3-5-8(10)6-7;9-4-1-2-5-6(7(4)10)8(13)12-3-11-5;2-1-3/h3-6,9H,2,11H2,1H3;1-3H,(H,11,12,13);.
What are the key properties of 6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine?
6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine has a molecular weight of 440.24 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3H-quinazolin-4-one;carbon dioxide;1-(3-fluorophenyl)propan-1-amine is sourced from PubChem (CID 167562992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).