difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate

C20H22BF2N3O4 — CID 10811869

IUPACdifluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate
SMILESCC(=O)N[C@H]1CCN(c2ccc3c(=O)c(C(=O)OB(F)F)cn(C4CC4)c3c2C)C1
InChIInChI=1S/C20H22BF2N3O4/c1-11-17(25-8-7-13(9-25)24-12(2)27)6-5-15-18(11)26(14-3-4-14)10-16(19(15)28)20(29)30-21(22)23/h5-6,10,13-14H,3-4,7-9H2,1-2H3,(H,24,27)/t13-/m0/s1
InChIKeyKIJBBZJYFLDPHN-ZDUSSCGKSA-N
MW417.22 g/mol
LogP2.44
Rot. Bonds5

About difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate

difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 10811869) has the molecular formula C20H22BF2N3O4 and a molecular weight of 417.22 g/mol. Its IUPAC name is difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namedifluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate
PubChem CID10811869
Molecular FormulaC20H22BF2N3O4
Molecular Weight417.22 g/mol
Exact Mass417.17
IUPAC Namedifluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate
SMILESCC(=O)N[C@H]1CCN(c2ccc3c(=O)c(C(=O)OB(F)F)cn(C4CC4)c3c2C)C1
InChIInChI=1S/C20H22BF2N3O4/c1-11-17(25-8-7-13(9-25)24-12(2)27)6-5-15-18(11)26(14-3-4-14)10-16(19(15)28)20(29)30-21(22)23/h5-6,10,13-14H,3-4,7-9H2,1-2H3,(H,24,27)/t13-/m0/s1
InChIKeyKIJBBZJYFLDPHN-ZDUSSCGKSA-N
XLogP2.44
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

difluoroboranyl 7-(3-acetamidopyrrolidin-1-yl)-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate
CID 10716842
1-cyclopropyl-7-(4-hydroxypiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10497488
7-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 67271866
7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11154060
1-cyclopropyl-7-(3-cyclopropylpyrrolidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid;4-(methylamino)butanenitrile
CID 143050546
1-cyclopropyl-7-(3-cyclopropylpyrrolidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143050584
difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 10506091
difluoroboranyl 1-cyclopropyl-6,7-difluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 59342464
7-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69059595
difluoroboranyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15282972
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594
7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 142141182

Frequently Asked Questions

What is the IUPAC name of difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate (CID 10811869) is difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate is CC(=O)N[C@H]1CCN(c2ccc3c(=O)c(C(=O)OB(F)F)cn(C4CC4)c3c2C)C1.
What is the InChIKey of difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is KIJBBZJYFLDPHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22BF2N3O4/c1-11-17(25-8-7-13(9-25)24-12(2)27)6-5-15-18(11)26(14-3-4-14)10-16(19(15)28)20(29)30-21(22)23/h5-6,10,13-14H,3-4,7-9H2,1-2H3,(H,24,27)/t13-/m0/s1.
What are the key properties of difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate?
difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 417.22 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10811869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).