6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane

C47H52BBrF4N6O4 — CID 167636175

IUPAC6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane
SMILESC.Cc1ccc(-c2cc(F)c3nc(C4CCN(C5CC5)CC4)[nH]c(=O)c3c2)cc1F.Cc1ccc(B(O)O)cc1F.O=c1[nH]c(C2CCN(C3CC3)CC2)nc2c(F)cc(Br)cc12
InChIInChI=1S/C23H23F2N3O.C16H17BrFN3O.C7H8BFO2.CH4/c1-13-2-3-15(11-19(13)24)16-10-18-21(20(25)12-16)26-22(27-23(18)29)14-6-8-28(9-7-14)17-4-5-17;17-10-7-12-14(13(18)8-10)19-15(20-16(12)22)9-3-5-21(6-4-9)11-1-2-11;1-5-2-3-6(8(10)11)4-7(5)9;/h2-3,10-12,14,17H,4-9H2,1H3,(H,26,27,29);7-9,11H,1-6H2,(H,19,20,22);2-4,10-11H,1H3;1H4
InChIKeyOMUCQTLHXPUBFD-UHFFFAOYSA-N
MW931.68 g/mol
LogP8.14
Rot. Bonds6

About 6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane

6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane (PubChem CID 167636175) has the molecular formula C47H52BBrF4N6O4 and a molecular weight of 931.68 g/mol. Its IUPAC name is 6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane.

Molecular Properties

Compound Name6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane
PubChem CID167636175
Molecular FormulaC47H52BBrF4N6O4
Molecular Weight931.68 g/mol
Exact Mass930.33
IUPAC Name6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane
SMILESC.Cc1ccc(-c2cc(F)c3nc(C4CCN(C5CC5)CC4)[nH]c(=O)c3c2)cc1F.Cc1ccc(B(O)O)cc1F.O=c1[nH]c(C2CCN(C3CC3)CC2)nc2c(F)cc(Br)cc12
InChIInChI=1S/C23H23F2N3O.C16H17BrFN3O.C7H8BFO2.CH4/c1-13-2-3-15(11-19(13)24)16-10-18-21(20(25)12-16)26-22(27-23(18)29)14-6-8-28(9-7-14)17-4-5-17;17-10-7-12-14(13(18)8-10)19-15(20-16(12)22)9-3-5-21(6-4-9)11-1-2-11;1-5-2-3-6(8(10)11)4-7(5)9;/h2-3,10-12,14,17H,4-9H2,1H3,(H,26,27,29);7-9,11H,1-6H2,(H,19,20,22);2-4,10-11H,1H3;1H4
InChIKeyOMUCQTLHXPUBFD-UHFFFAOYSA-N
XLogP8.14
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.68
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane?
The IUPAC name of 6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane (CID 167636175) is 6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane.
What is the SMILES notation for 6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane?
The canonical SMILES for 6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane is C.Cc1ccc(-c2cc(F)c3nc(C4CCN(C5CC5)CC4)[nH]c(=O)c3c2)cc1F.Cc1ccc(B(O)O)cc1F.O=c1[nH]c(C2CCN(C3CC3)CC2)nc2c(F)cc(Br)cc12.
What is the InChIKey of 6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane?
The InChIKey is OMUCQTLHXPUBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O.C16H17BrFN3O.C7H8BFO2.CH4/c1-13-2-3-15(11-19(13)24)16-10-18-21(20(25)12-16)26-22(27-23(18)29)14-6-8-28(9-7-14)17-4-5-17;17-10-7-12-14(13(18)8-10)19-15(20-16(12)22)9-3-5-21(6-4-9)11-1-2-11;1-5-2-3-6(8(10)11)4-7(5)9;/h2-3,10-12,14,17H,4-9H2,1H3,(H,26,27,29);7-9,11H,1-6H2,(H,19,20,22);2-4,10-11H,1H3;1H4.
What are the key properties of 6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane?
6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane has a molecular weight of 931.68 g/mol, XLogP of 8.14, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-3H-quinazolin-4-one;2-(1-cyclopropylpiperidin-4-yl)-8-fluoro-6-(3-fluoro-4-methylphenyl)-3H-quinazolin-4-one;(3-fluoro-4-methylphenyl)boronic acid;methane is sourced from PubChem (CID 167636175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).