12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione

C21H23FN4O4 — CID 139819630

IUPAC12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione
SMILESCC1COc2c(N3C[C@@H](C)N[C@@H](C)C3)c(F)cc3c(=O)c4c(O)[nH]c(=O)cc4n1c23
InChIInChI=1S/C21H23FN4O4/c1-9-6-25(7-10(2)23-9)18-13(22)4-12-17-20(18)30-8-11(3)26(17)14-5-15(27)24-21(29)16(14)19(12)28/h4-5,9-11,23H,6-8H2,1-3H3,(H2,24,27,29)/t9-,10+,11?
InChIKeyLAWZTOIPEQZUSV-ZACCUICWSA-N
MW414.44 g/mol
LogP1.83
Rot. Bonds1

About 12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione

12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione (PubChem CID 139819630) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione.

Molecular Properties

Compound Name12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione
PubChem CID139819630
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione
SMILESCC1COc2c(N3C[C@@H](C)N[C@@H](C)C3)c(F)cc3c(=O)c4c(O)[nH]c(=O)cc4n1c23
InChIInChI=1S/C21H23FN4O4/c1-9-6-25(7-10(2)23-9)18-13(22)4-12-17-20(18)30-8-11(3)26(17)14-5-15(27)24-21(29)16(14)19(12)28/h4-5,9-11,23H,6-8H2,1-3H3,(H2,24,27,29)/t9-,10+,11?
InChIKeyLAWZTOIPEQZUSV-ZACCUICWSA-N
XLogP1.83
TPSA99.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione with MolForge

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Related Compounds

4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione
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(8S)-3-fluoro-4-(3-hydroxyiminopyrrolidin-1-yl)-8-methyl-6-oxa-11-thia-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione
CID 173123786
8-[3-(1,2-dihydroxyethyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 59074190
(2S)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 86573517
7-fluoro-6-(3-hydroxypyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 13060064
(2S)-7-fluoro-2-methyl-10-oxo-6-(3-phenylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 5271841
(2S)-7-fluoro-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrate
CID 122187695
(2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 135369841
acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 171395153
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 23178753
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 69478464

Frequently Asked Questions

What is the IUPAC name of 12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione?
The IUPAC name of 12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione (CID 139819630) is 12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione.
What is the SMILES notation for 12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione?
The canonical SMILES for 12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione is CC1COc2c(N3C[C@@H](C)N[C@@H](C)C3)c(F)cc3c(=O)c4c(O)[nH]c(=O)cc4n1c23.
What is the InChIKey of 12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione?
The InChIKey is LAWZTOIPEQZUSV-ZACCUICWSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-9-6-25(7-10(2)23-9)18-13(22)4-12-17-20(18)30-8-11(3)26(17)14-5-15(27)24-21(29)16(14)19(12)28/h4-5,9-11,23H,6-8H2,1-3H3,(H2,24,27,29)/t9-,10+,11?.
What are the key properties of 12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione?
12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione has a molecular weight of 414.44 g/mol, XLogP of 1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione is sourced from PubChem (CID 139819630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).