1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one

C23H24BrFN4O2 — CID 144839559

IUPAC1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one
SMILESC=Cc1c(/C=C\C)n(C2CC2)c(=O)n1Cc1nc(OCCCF)c2ccc(Br)cc2n1
InChIInChI=1S/C23H24BrFN4O2/c1-3-6-20-19(4-2)28(23(30)29(20)16-8-9-16)14-21-26-18-13-15(24)7-10-17(18)22(27-21)31-12-5-11-25/h3-4,6-7,10,13,16H,2,5,8-9,11-12,14H2,1H3/b6-3-
InChIKeyHDMLZMHYRVYYFY-UTCJRWHESA-N
MW487.37 g/mol
LogP5.15
Rot. Bonds9

About 1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one

1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one (PubChem CID 144839559) has the molecular formula C23H24BrFN4O2 and a molecular weight of 487.37 g/mol. Its IUPAC name is 1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one.

Molecular Properties

Compound Name1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one
PubChem CID144839559
Molecular FormulaC23H24BrFN4O2
Molecular Weight487.37 g/mol
Exact Mass486.11
IUPAC Name1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one
SMILESC=Cc1c(/C=C\C)n(C2CC2)c(=O)n1Cc1nc(OCCCF)c2ccc(Br)cc2n1
InChIInChI=1S/C23H24BrFN4O2/c1-3-6-20-19(4-2)28(23(30)29(20)16-8-9-16)14-21-26-18-13-15(24)7-10-17(18)22(27-21)31-12-5-11-25/h3-4,6-7,10,13,16H,2,5,8-9,11-12,14H2,1H3/b6-3-
InChIKeyHDMLZMHYRVYYFY-UTCJRWHESA-N
XLogP5.15
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.37
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one?
The IUPAC name of 1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one (CID 144839559) is 1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one.
What is the SMILES notation for 1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one?
The canonical SMILES for 1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one is C=Cc1c(/C=C\C)n(C2CC2)c(=O)n1Cc1nc(OCCCF)c2ccc(Br)cc2n1.
What is the InChIKey of 1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one?
The InChIKey is HDMLZMHYRVYYFY-UTCJRWHESA-N. The full InChI is InChI=1S/C23H24BrFN4O2/c1-3-6-20-19(4-2)28(23(30)29(20)16-8-9-16)14-21-26-18-13-15(24)7-10-17(18)22(27-21)31-12-5-11-25/h3-4,6-7,10,13,16H,2,5,8-9,11-12,14H2,1H3/b6-3-.
What are the key properties of 1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one?
1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one has a molecular weight of 487.37 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-5-ethenyl-4-[(Z)-prop-1-enyl]imidazol-2-one is sourced from PubChem (CID 144839559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).