ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate

C23H24BrFN2O2 — CID 166805199

IUPACethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate
SMILESCCOC(=O)C1=NC2=CC(c3ccc(Br)cc3F)=C(C)CCN2C(C=C(C)C)=C1
InChIInChI=1S/C23H24BrFN2O2/c1-5-29-23(28)21-12-17(10-14(2)3)27-9-8-15(4)19(13-22(27)26-21)18-7-6-16(24)11-20(18)25/h6-7,10-13H,5,8-9H2,1-4H3
InChIKeyCJVUOYWCQIBWRL-UHFFFAOYSA-N
MW459.36 g/mol
LogP5.78
Rot. Bonds4

About ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate

ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate (PubChem CID 166805199) has the molecular formula C23H24BrFN2O2 and a molecular weight of 459.36 g/mol. Its IUPAC name is ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate
PubChem CID166805199
Molecular FormulaC23H24BrFN2O2
Molecular Weight459.36 g/mol
Exact Mass458.10
IUPAC Nameethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate
SMILESCCOC(=O)C1=NC2=CC(c3ccc(Br)cc3F)=C(C)CCN2C(C=C(C)C)=C1
InChIInChI=1S/C23H24BrFN2O2/c1-5-29-23(28)21-12-17(10-14(2)3)27-9-8-15(4)19(13-22(27)26-21)18-7-6-16(24)11-20(18)25/h6-7,10-13H,5,8-9H2,1-4H3
InChIKeyCJVUOYWCQIBWRL-UHFFFAOYSA-N
XLogP5.78
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate?
The IUPAC name of ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate (CID 166805199) is ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate.
What is the SMILES notation for ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate?
The canonical SMILES for ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate is CCOC(=O)C1=NC2=CC(c3ccc(Br)cc3F)=C(C)CCN2C(C=C(C)C)=C1.
What is the InChIKey of ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate?
The InChIKey is CJVUOYWCQIBWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN2O2/c1-5-29-23(28)21-12-17(10-14(2)3)27-9-8-15(4)19(13-22(27)26-21)18-7-6-16(24)11-20(18)25/h6-7,10-13H,5,8-9H2,1-4H3.
What are the key properties of ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate?
ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate has a molecular weight of 459.36 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 166805199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).