(4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid

C23H23F4N3O5 — CID 66605652

IUPAC(4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC[C@H]1C[C@@H]2CC=Cc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22FN3O3.C2HF3O2/c22-17-7-15-18(25(12-4-5-12)10-16(20(15)26)21(27)28)14-3-1-2-13-6-11(8-23)9-24(13)19(14)17;3-2(4,5)1(6)7/h1,3,7,10-13H,2,4-6,8-9,23H2,(H,27,28);(H,6,7)/t11-,13+;/m1./s1
InChIKeyGECKRKKITKUDAX-YLAFAASESA-N
MW497.45 g/mol
LogP3.38
Rot. Bonds3

About (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid

(4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 66605652) has the molecular formula C23H23F4N3O5 and a molecular weight of 497.45 g/mol. Its IUPAC name is (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID66605652
Molecular FormulaC23H23F4N3O5
Molecular Weight497.45 g/mol
Exact Mass497.16
IUPAC Name(4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC[C@H]1C[C@@H]2CC=Cc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22FN3O3.C2HF3O2/c22-17-7-15-18(25(12-4-5-12)10-16(20(15)26)21(27)28)14-3-1-2-13-6-11(8-23)9-24(13)19(14)17;3-2(4,5)1(6)7/h1,3,7,10-13H,2,4-6,8-9,23H2,(H,27,28);(H,6,7)/t11-,13+;/m1./s1
InChIKeyGECKRKKITKUDAX-YLAFAASESA-N
XLogP3.38
TPSA125.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate
CID 66600430
ethyl (4R,6R)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate
CID 66600360
(4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
CID 159686131
(5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid
CID 51036860
4-amino-12-cyclopropyl-15-oxo-2,12,18-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid
CID 77496405
ethyl (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
CID 66600370
(4R)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-8-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid
CID 143890883
7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 54447255
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22154683
1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 11797495
7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67726948

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid (CID 66605652) is (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid is NC[C@H]1C[C@@H]2CC=Cc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GECKRKKITKUDAX-YLAFAASESA-N. The full InChI is InChI=1S/C21H22FN3O3.C2HF3O2/c22-17-7-15-18(25(12-4-5-12)10-16(20(15)26)21(27)28)14-3-1-2-13-6-11(8-23)9-24(13)19(14)17;3-2(4,5)1(6)7/h1,3,7,10-13H,2,4-6,8-9,23H2,(H,27,28);(H,6,7)/t11-,13+;/m1./s1.
What are the key properties of (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid?
(4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 497.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66605652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).