methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate

C22H21BrFN3O5 — CID 10368901

IUPACmethyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
SMILESCNN(C)C(=O)CC1(C(=O)OC)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C22H21BrFN3O5/c1-25-26(2)18(28)11-22(21(31)32-3)16-7-5-4-6-15(16)19(29)27(20(22)30)12-13-8-9-14(23)10-17(13)24/h4-10,25H,11-12H2,1-3H3
InChIKeyCTVJTWROUOSFSU-UHFFFAOYSA-N
MW506.33 g/mol
LogP2.16
Rot. Bonds6

About methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate

methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate (PubChem CID 10368901) has the molecular formula C22H21BrFN3O5 and a molecular weight of 506.33 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
PubChem CID10368901
Molecular FormulaC22H21BrFN3O5
Molecular Weight506.33 g/mol
Exact Mass505.06
IUPAC Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
SMILESCNN(C)C(=O)CC1(C(=O)OC)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C22H21BrFN3O5/c1-25-26(2)18(28)11-22(21(31)32-3)16-7-5-4-6-15(16)19(29)27(20(22)30)12-13-8-9-14(23)10-17(13)24/h4-10,25H,11-12H2,1-3H3
InChIKeyCTVJTWROUOSFSU-UHFFFAOYSA-N
XLogP2.16
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate (CID 10368901) is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate is CNN(C)C(=O)CC1(C(=O)OC)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
The InChIKey is CTVJTWROUOSFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O5/c1-25-26(2)18(28)11-22(21(31)32-3)16-7-5-4-6-15(16)19(29)27(20(22)30)12-13-8-9-14(23)10-17(13)24/h4-10,25H,11-12H2,1-3H3.
What are the key properties of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate has a molecular weight of 506.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[methyl(methylamino)amino]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 10368901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).