8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C19H24FN5O3 — CID 67813262

IUPAC8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H](N)[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2CCN4C)C1
InChIInChI=1S/C19H24FN5O3/c1-9(21)10-3-6-24(7-10)17-11-4-5-23(2)25-8-12(19(27)28)18(26)13(16(11)25)15(22)14(17)20/h8-10H,3-7,21-22H2,1-2H3,(H,27,28)/t9-,10+/m0/s1
InChIKeyAKDRKLQZILCGON-VHSXEESVSA-N
MW389.43 g/mol
LogP0.72
Rot. Bonds3

About 8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 67813262) has the molecular formula C19H24FN5O3 and a molecular weight of 389.43 g/mol. Its IUPAC name is 8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID67813262
Molecular FormulaC19H24FN5O3
Molecular Weight389.43 g/mol
Exact Mass389.19
IUPAC Name8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H](N)[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2CCN4C)C1
InChIInChI=1S/C19H24FN5O3/c1-9(21)10-3-6-24(7-10)17-11-4-5-23(2)25-8-12(19(27)28)18(26)13(16(11)25)15(22)14(17)20/h8-10H,3-7,21-22H2,1-2H3,(H,27,28)/t9-,10+/m0/s1
InChIKeyAKDRKLQZILCGON-VHSXEESVSA-N
XLogP0.72
TPSA117.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Related Compounds

7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 139620097
5-amino-7-[(3R)-3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67727003
5-amino-1-cyclopropyl-7-[(3R)-3-[(1R)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54429777
5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67626594
5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10337186
5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 57288556
5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10431215
5-amino-7-[(3R)-3-[amino(pyridin-3-yl)methyl]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 20741430
5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 19106852
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
2-(11-ethoxycarbonyl-6,7-difluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-8-yl)acetic acid
CID 139620076

Frequently Asked Questions

What is the IUPAC name of 8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of 8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 67813262) is 8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for 8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for 8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H](N)[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2CCN4C)C1.
What is the InChIKey of 8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is AKDRKLQZILCGON-VHSXEESVSA-N. The full InChI is InChI=1S/C19H24FN5O3/c1-9(21)10-3-6-24(7-10)17-11-4-5-23(2)25-8-12(19(27)28)18(26)13(16(11)25)15(22)14(17)20/h8-10H,3-7,21-22H2,1-2H3,(H,27,28)/t9-,10+/m0/s1.
What are the key properties of 8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 389.43 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 67813262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).