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

C22H23FN2O4 — CID 66600360

IUPACethyl (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
SMILESCCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1C[C@H](O)C[C@H]1CC=C3
InChIInChI=1S/C22H23FN2O4/c1-2-29-22(28)17-11-25(12-6-7-12)19-15-5-3-4-13-8-14(26)10-24(13)20(15)18(23)9-16(19)21(17)27/h3,5,9,11-14,26H,2,4,6-8,10H2,1H3/t13-,14-/m1/s1
InChIKeyMVCPEUKEKTYFAH-ZIAGYGMSSA-N
MW398.43 g/mol
LogP3.01
Rot. Bonds3

About 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

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 (PubChem CID 66600360) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID66600360
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Nameethyl (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
SMILESCCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1C[C@H](O)C[C@H]1CC=C3
InChIInChI=1S/C22H23FN2O4/c1-2-29-22(28)17-11-25(12-6-7-12)19-15-5-3-4-13-8-14(26)10-24(13)20(15)18(23)9-16(19)21(17)27/h3,5,9,11-14,26H,2,4,6-8,10H2,1H3/t13-,14-/m1/s1
InChIKeyMVCPEUKEKTYFAH-ZIAGYGMSSA-N
XLogP3.01
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

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 (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
CID 143890803
(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
ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 18631767
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
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
(4R,6S)-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;ethyl (4R,6S)-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-carboxylate
CID 162207228
ethyl 7-(3-acetamido-2-methylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 54417815
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
(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
ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 70411142

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1C[C@H](O)C[C@H]1CC=C3.
What is the InChIKey of 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?
The InChIKey is MVCPEUKEKTYFAH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-2-29-22(28)17-11-25(12-6-7-12)19-15-5-3-4-13-8-14(26)10-24(13)20(15)18(23)9-16(19)21(17)27/h3,5,9,11-14,26H,2,4,6-8,10H2,1H3/t13-,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 398.43 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66600360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).