(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

C17H15FN4O4S — CID 173123786

IUPAC(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
SMILESC[C@H]1COc2c(N3CCC(=NO)C3)c(F)cc3c(=O)c4c(=O)[nH]sc4n1c23
InChIInChI=1S/C17H15FN4O4S/c1-7-6-26-15-12-9(14(23)11-16(24)20-27-17(11)22(7)12)4-10(18)13(15)21-3-2-8(5-21)19-25/h4,7,25H,2-3,5-6H2,1H3,(H,20,24)/t7-/m0/s1
InChIKeyTZIZODTXCQDENG-ZETCQYMHSA-N
MW390.40 g/mol
LogP2.04
Rot. Bonds1

About (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

(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 (PubChem CID 173123786) has the molecular formula C17H15FN4O4S and a molecular weight of 390.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173123786
Molecular FormulaC17H15FN4O4S
Molecular Weight390.40 g/mol
Exact Mass390.08
IUPAC Name(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
SMILESC[C@H]1COc2c(N3CCC(=NO)C3)c(F)cc3c(=O)c4c(=O)[nH]sc4n1c23
InChIInChI=1S/C17H15FN4O4S/c1-7-6-26-15-12-9(14(23)11-16(24)20-27-17(11)22(7)12)4-10(18)13(15)21-3-2-8(5-21)19-25/h4,7,25H,2-3,5-6H2,1H3,(H,20,24)/t7-/m0/s1
InChIKeyTZIZODTXCQDENG-ZETCQYMHSA-N
XLogP2.04
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 139633267
7-fluoro-2-methyl-6-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 139633306
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
CID 54128570
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
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9-cyclopropyl-6-fluoro-7-(4-methoxyiminopiperidin-1-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
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(2S)-7-fluoro-2-methyl-6-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 46781176
(2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 88553727
7-fluoro-6-(3-methoxyiminopyrrolidin-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 74950864
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
(2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-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 68524997
7-fluoro-6-[4-(1-hydroxypropan-2-ylidene)piperidin-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 68795730

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1COc2c(N3CCC(=NO)C3)c(F)cc3c(=O)c4c(=O)[nH]sc4n1c23.
What is the InChIKey of (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?
The InChIKey is TZIZODTXCQDENG-ZETCQYMHSA-N. The full InChI is InChI=1S/C17H15FN4O4S/c1-7-6-26-15-12-9(14(23)11-16(24)20-27-17(11)22(7)12)4-10(18)13(15)21-3-2-8(5-21)19-25/h4,7,25H,2-3,5-6H2,1H3,(H,20,24)/t7-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.40 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173123786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).