6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

C40H35BrF2N4O2 — CID 158148738

IUPAC6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESC=Cc1cccc(F)c1.CC1Cc2nc3cc(/C=C/c4cccc(F)c4)ccc3c(=O)n2C1.CC1Cc2nc3cc(Br)ccc3c(=O)n2C1
InChIInChI=1S/C20H17FN2O.C12H11BrN2O.C8H7F/c1-13-9-19-22-18-11-15(6-5-14-3-2-4-16(21)10-14)7-8-17(18)20(24)23(19)12-13;1-7-4-11-14-10-5-8(13)2-3-9(10)12(16)15(11)6-7;1-2-7-4-3-5-8(9)6-7/h2-8,10-11,13H,9,12H2,1H3;2-3,5,7H,4,6H2,1H3;2-6H,1H2/b6-5+;;
InChIKeyFUVJUPQMQFAACD-TXOOBNKBSA-N
MW721.65 g/mol
LogP8.72
Rot. Bonds3

About 6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 158148738) has the molecular formula C40H35BrF2N4O2 and a molecular weight of 721.65 g/mol. Its IUPAC name is 6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID158148738
Molecular FormulaC40H35BrF2N4O2
Molecular Weight721.65 g/mol
Exact Mass720.19
IUPAC Name6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESC=Cc1cccc(F)c1.CC1Cc2nc3cc(/C=C/c4cccc(F)c4)ccc3c(=O)n2C1.CC1Cc2nc3cc(Br)ccc3c(=O)n2C1
InChIInChI=1S/C20H17FN2O.C12H11BrN2O.C8H7F/c1-13-9-19-22-18-11-15(6-5-14-3-2-4-16(21)10-14)7-8-17(18)20(24)23(19)12-13;1-7-4-11-14-10-5-8(13)2-3-9(10)12(16)15(11)6-7;1-2-7-4-3-5-8(9)6-7/h2-8,10-11,13H,9,12H2,1H3;2-3,5,7H,4,6H2,1H3;2-6H,1H2/b6-5+;;
InChIKeyFUVJUPQMQFAACD-TXOOBNKBSA-N
XLogP8.72
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.65
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 158148738) is 6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is C=Cc1cccc(F)c1.CC1Cc2nc3cc(/C=C/c4cccc(F)c4)ccc3c(=O)n2C1.CC1Cc2nc3cc(Br)ccc3c(=O)n2C1.
What is the InChIKey of 6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is FUVJUPQMQFAACD-TXOOBNKBSA-N. The full InChI is InChI=1S/C20H17FN2O.C12H11BrN2O.C8H7F/c1-13-9-19-22-18-11-15(6-5-14-3-2-4-16(21)10-14)7-8-17(18)20(24)23(19)12-13;1-7-4-11-14-10-5-8(13)2-3-9(10)12(16)15(11)6-7;1-2-7-4-3-5-8(9)6-7/h2-8,10-11,13H,9,12H2,1H3;2-3,5,7H,4,6H2,1H3;2-6H,1H2/b6-5+;;.
What are the key properties of 6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 721.65 g/mol, XLogP of 8.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;1-ethenyl-3-fluorobenzene;6-[(E)-2-(3-fluorophenyl)ethenyl]-2-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 158148738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).