7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one

C26H32BrN3O3 — CID 176890597

IUPAC7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one
SMILESC[C@H](Oc1c(Br)c(C2CC2)cc2c(=O)[nH]c(OCC(C)(C)CN(C)C)nc12)c1ccccc1
InChIInChI=1S/C26H32BrN3O3/c1-16(17-9-7-6-8-10-17)33-23-21(27)19(18-11-12-18)13-20-22(23)28-25(29-24(20)31)32-15-26(2,3)14-30(4)5/h6-10,13,16,18H,11-12,14-15H2,1-5H3,(H,28,29,31)/t16-/m0/s1
InChIKeyHONZPMMVLODCHO-INIZCTEOSA-N
MW514.46 g/mol
LogP5.67
Rot. Bonds9

About 7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one

7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one (PubChem CID 176890597) has the molecular formula C26H32BrN3O3 and a molecular weight of 514.46 g/mol. Its IUPAC name is 7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one
PubChem CID176890597
Molecular FormulaC26H32BrN3O3
Molecular Weight514.46 g/mol
Exact Mass513.16
IUPAC Name7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one
SMILESC[C@H](Oc1c(Br)c(C2CC2)cc2c(=O)[nH]c(OCC(C)(C)CN(C)C)nc12)c1ccccc1
InChIInChI=1S/C26H32BrN3O3/c1-16(17-9-7-6-8-10-17)33-23-21(27)19(18-11-12-18)13-20-22(23)28-25(29-24(20)31)32-15-26(2,3)14-30(4)5/h6-10,13,16,18H,11-12,14-15H2,1-5H3,(H,28,29,31)/t16-/m0/s1
InChIKeyHONZPMMVLODCHO-INIZCTEOSA-N
XLogP5.67
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.46
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one (CID 176890597) is 7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one is C[C@H](Oc1c(Br)c(C2CC2)cc2c(=O)[nH]c(OCC(C)(C)CN(C)C)nc12)c1ccccc1.
What is the InChIKey of 7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one?
The InChIKey is HONZPMMVLODCHO-INIZCTEOSA-N. The full InChI is InChI=1S/C26H32BrN3O3/c1-16(17-9-7-6-8-10-17)33-23-21(27)19(18-11-12-18)13-20-22(23)28-25(29-24(20)31)32-15-26(2,3)14-30(4)5/h6-10,13,16,18H,11-12,14-15H2,1-5H3,(H,28,29,31)/t16-/m0/s1.
What are the key properties of 7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one?
7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one has a molecular weight of 514.46 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-cyclopropyl-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-[(1S)-1-phenylethoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 176890597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).