1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide

C31H28Br2N4O6S — CID 158361027

IUPAC1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide
SMILESCOCC1CCc2nc3cc(Br)ccc3c(=O)n21.O=S(=O)=O.O=c1c2ccc(Br)cc2nc2n1C(Cc1ccccc1)CC2
InChIInChI=1S/C18H15BrN2O.C13H13BrN2O2.O3S/c19-13-6-8-15-16(11-13)20-17-9-7-14(21(17)18(15)22)10-12-4-2-1-3-5-12;1-18-7-9-3-5-12-15-11-6-8(14)2-4-10(11)13(17)16(9)12;1-4(2)3/h1-6,8,11,14H,7,9-10H2;2,4,6,9H,3,5,7H2,1H3;
InChIKeyGTLXTIHSVTVFEM-UHFFFAOYSA-N
MW744.46 g/mol
LogP5.18
Rot. Bonds4

About 1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide

1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide (PubChem CID 158361027) has the molecular formula C31H28Br2N4O6S and a molecular weight of 744.46 g/mol. Its IUPAC name is 1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide.

Molecular Properties

Compound Name1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide
PubChem CID158361027
Molecular FormulaC31H28Br2N4O6S
Molecular Weight744.46 g/mol
Exact Mass742.01
IUPAC Name1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide
SMILESCOCC1CCc2nc3cc(Br)ccc3c(=O)n21.O=S(=O)=O.O=c1c2ccc(Br)cc2nc2n1C(Cc1ccccc1)CC2
InChIInChI=1S/C18H15BrN2O.C13H13BrN2O2.O3S/c19-13-6-8-15-16(11-13)20-17-9-7-14(21(17)18(15)22)10-12-4-2-1-3-5-12;1-18-7-9-3-5-12-15-11-6-8(14)2-4-10(11)13(17)16(9)12;1-4(2)3/h1-6,8,11,14H,7,9-10H2;2,4,6,9H,3,5,7H2,1H3;
InChIKeyGTLXTIHSVTVFEM-UHFFFAOYSA-N
XLogP5.18
TPSA130.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.46
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide with MolForge

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Related Compounds

6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride
CID 161121258
6-bromo-1-(methylaminomethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 58574688
3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 58574237
3-benzyl-7-bromoquinazolin-4-one
CID 23158166
7-bromo-2-(2-methoxyethyl)-3-methylquinazolin-4-one
CID 58574265
7-bromo-3-(2-phenylethyl)quinazolin-4-one
CID 79035663
(4S)-2-benzyl-4-propan-2-yl-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10991635
6-benzyl-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-4-one
CID 15915812
(1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058415
7-bromo-2-(2-chlorophenyl)-3-phenylquinazolin-4-one
CID 155671998
3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 71112123
6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one
CID 58574280

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide?
The IUPAC name of 1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide (CID 158361027) is 1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide.
What is the SMILES notation for 1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide?
The canonical SMILES for 1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide is COCC1CCc2nc3cc(Br)ccc3c(=O)n21.O=S(=O)=O.O=c1c2ccc(Br)cc2nc2n1C(Cc1ccccc1)CC2.
What is the InChIKey of 1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide?
The InChIKey is GTLXTIHSVTVFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O.C13H13BrN2O2.O3S/c19-13-6-8-15-16(11-13)20-17-9-7-14(21(17)18(15)22)10-12-4-2-1-3-5-12;1-18-7-9-3-5-12-15-11-6-8(14)2-4-10(11)13(17)16(9)12;1-4(2)3/h1-6,8,11,14H,7,9-10H2;2,4,6,9H,3,5,7H2,1H3;.
What are the key properties of 1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide?
1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide has a molecular weight of 744.46 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;sulfur trioxide is sourced from PubChem (CID 158361027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).