(6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

C21H21FN6O6S — CID 146539189

IUPAC(6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESC[C@@H]1OCCN2c3c(cc4c(N5CC(CN)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C12
InChIInChI=1S/C21H21FN6O6S/c1-8-15-21(17(29)24-19(31)25-18(21)30)5-9-4-11-14(12(22)13(9)27(15)2-3-33-8)34-26-16(11)28-7-10(6-23)35-20(28)32/h4,8,10,15H,2-3,5-7,23H2,1H3,(H2,24,25,29,30,31)/t8-,10?,15?/m0/s1
InChIKeyTVDGYZBWSQGFRA-VOCIMPGMSA-N
MW504.50 g/mol
LogP0.47
Rot. Bonds2

About (6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

(6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (PubChem CID 146539189) has the molecular formula C21H21FN6O6S and a molecular weight of 504.50 g/mol. Its IUPAC name is (6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.

Molecular Properties

Compound Name(6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
PubChem CID146539189
Molecular FormulaC21H21FN6O6S
Molecular Weight504.50 g/mol
Exact Mass504.12
IUPAC Name(6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESC[C@@H]1OCCN2c3c(cc4c(N5CC(CN)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C12
InChIInChI=1S/C21H21FN6O6S/c1-8-15-21(17(29)24-19(31)25-18(21)30)5-9-4-11-14(12(22)13(9)27(15)2-3-33-8)34-26-16(11)28-7-10(6-23)35-20(28)32/h4,8,10,15H,2-3,5-7,23H2,1H3,(H2,24,25,29,30,31)/t8-,10?,15?/m0/s1
InChIKeyTVDGYZBWSQGFRA-VOCIMPGMSA-N
XLogP0.47
TPSA160.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The IUPAC name of (6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (CID 146539189) is (6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.
What is the SMILES notation for (6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The canonical SMILES for (6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is C[C@@H]1OCCN2c3c(cc4c(N5CC(CN)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C12.
What is the InChIKey of (6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The InChIKey is TVDGYZBWSQGFRA-VOCIMPGMSA-N. The full InChI is InChI=1S/C21H21FN6O6S/c1-8-15-21(17(29)24-19(31)25-18(21)30)5-9-4-11-14(12(22)13(9)27(15)2-3-33-8)34-26-16(11)28-7-10(6-23)35-20(28)32/h4,8,10,15H,2-3,5-7,23H2,1H3,(H2,24,25,29,30,31)/t8-,10?,15?/m0/s1.
What are the key properties of (6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
(6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione has a molecular weight of 504.50 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is sourced from PubChem (CID 146539189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).