(3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C22H24ClFN4O4S — CID 130254943

IUPAC(3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCC(/C=C\C=C(\Cl)CF)Cc1nnc(-c2cn3c(c(O)c2=O)C(=O)N2[C@@H](C)CCO[C@@H]2C3)s1
InChIInChI=1S/C22H24ClFN4O4S/c1-12(4-3-5-14(23)9-24)8-16-25-26-21(33-16)15-10-27-11-17-28(13(2)6-7-32-17)22(31)18(27)20(30)19(15)29/h3-5,10,12-13,17,30H,6-9,11H2,1-2H3/b4-3-,14-5+/t12?,13-,17+/m0/s1
InChIKeyZJNNCXSVXPKKBE-DKZOBOKESA-N
MW494.98 g/mol
LogP3.49
Rot. Bonds6

About (3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 130254943) has the molecular formula C22H24ClFN4O4S and a molecular weight of 494.98 g/mol. Its IUPAC name is (3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID130254943
Molecular FormulaC22H24ClFN4O4S
Molecular Weight494.98 g/mol
Exact Mass494.12
IUPAC Name(3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCC(/C=C\C=C(\Cl)CF)Cc1nnc(-c2cn3c(c(O)c2=O)C(=O)N2[C@@H](C)CCO[C@@H]2C3)s1
InChIInChI=1S/C22H24ClFN4O4S/c1-12(4-3-5-14(23)9-24)8-16-25-26-21(33-16)15-10-27-11-17-28(13(2)6-7-32-17)22(31)18(27)20(30)19(15)29/h3-5,10,12-13,17,30H,6-9,11H2,1-2H3/b4-3-,14-5+/t12?,13-,17+/m0/s1
InChIKeyZJNNCXSVXPKKBE-DKZOBOKESA-N
XLogP3.49
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 130254943) is (3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CC(/C=C\C=C(\Cl)CF)Cc1nnc(-c2cn3c(c(O)c2=O)C(=O)N2[C@@H](C)CCO[C@@H]2C3)s1.
What is the InChIKey of (3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is ZJNNCXSVXPKKBE-DKZOBOKESA-N. The full InChI is InChI=1S/C22H24ClFN4O4S/c1-12(4-3-5-14(23)9-24)8-16-25-26-21(33-16)15-10-27-11-17-28(13(2)6-7-32-17)22(31)18(27)20(30)19(15)29/h3-5,10,12-13,17,30H,6-9,11H2,1-2H3/b4-3-,14-5+/t12?,13-,17+/m0/s1.
What are the key properties of (3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 494.98 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 130254943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).