6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride

C20H25ClFN5O4 — CID 86747319

IUPAC6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride
SMILESC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2CCN4C)C[C@H]1NC(=O)CN.Cl
InChIInChI=1S/C20H24FN5O4.ClH/c1-10-7-25(9-15(10)23-16(27)6-22)18-11-3-4-24(2)26-8-13(20(29)30)19(28)12(17(11)26)5-14(18)21;/h5,8,10,15H,3-4,6-7,9,22H2,1-2H3,(H,23,27)(H,29,30);1H/t10-,15+;/m0./s1
InChIKeyLEFSQECMOIOPDS-OEQYQXMYSA-N
MW453.90 g/mol
LogP0.28
Rot. Bonds4

About 6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride

6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride (PubChem CID 86747319) has the molecular formula C20H25ClFN5O4 and a molecular weight of 453.90 g/mol. Its IUPAC name is 6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride.

Molecular Properties

Compound Name6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride
PubChem CID86747319
Molecular FormulaC20H25ClFN5O4
Molecular Weight453.90 g/mol
Exact Mass453.16
IUPAC Name6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride
SMILESC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2CCN4C)C[C@H]1NC(=O)CN.Cl
InChIInChI=1S/C20H24FN5O4.ClH/c1-10-7-25(9-15(10)23-16(27)6-22)18-11-3-4-24(2)26-8-13(20(29)30)19(28)12(17(11)26)5-14(18)21;/h5,8,10,15H,3-4,6-7,9,22H2,1-2H3,(H,23,27)(H,29,30);1H/t10-,15+;/m0./s1
InChIKeyLEFSQECMOIOPDS-OEQYQXMYSA-N
XLogP0.28
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride with MolForge

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Related Compounds

6-(7-amino-5-azaspiro[2.4]heptan-5-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;hydrochloride
CID 67762419
(12S)-7-fluoro-8-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354588
7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 19853376
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
8-chloro-1-cyclopropyl-6-fluoro-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 70418522
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
6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67769692
(12R)-7-fluoro-12-methyl-8-(4-methylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 76964231
8-[(4S)-4-acetyloxy-3-methylpiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354576
(12S)-8-(3-ethyl-4-hydroxypiperidin-1-yl)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 10221867
(12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 68858278
5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
CID 67754534

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride?
The IUPAC name of 6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride (CID 86747319) is 6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride.
What is the SMILES notation for 6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride?
The canonical SMILES for 6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride is C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2CCN4C)C[C@H]1NC(=O)CN.Cl.
What is the InChIKey of 6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride?
The InChIKey is LEFSQECMOIOPDS-OEQYQXMYSA-N. The full InChI is InChI=1S/C20H24FN5O4.ClH/c1-10-7-25(9-15(10)23-16(27)6-22)18-11-3-4-24(2)26-8-13(20(29)30)19(28)12(17(11)26)5-14(18)21;/h5,8,10,15H,3-4,6-7,9,22H2,1-2H3,(H,23,27)(H,29,30);1H/t10-,15+;/m0./s1.
What are the key properties of 6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride?
6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride has a molecular weight of 453.90 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-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;hydrochloride is sourced from PubChem (CID 86747319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).