(6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one

C21H23FN4O4 — CID 126509841

IUPAC(6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(-c4nn[nH]n4)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H23FN4O4/c1-4-5-13-10-21(19(9-17(13)27)29-11-30-21)12(2)6-14-7-15(20-23-25-26-24-20)18(28-3)8-16(14)22/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3,(H,23,24,25,26)/t12-,13-,21+/m0/s1
InChIKeyFAIDBNUZQARTGC-OYMPBJRDSA-N
MW414.44 g/mol
LogP2.99
Rot. Bonds7

About (6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one

(6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126509841) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is (6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126509841
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name(6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(-c4nn[nH]n4)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H23FN4O4/c1-4-5-13-10-21(19(9-17(13)27)29-11-30-21)12(2)6-14-7-15(20-23-25-26-24-20)18(28-3)8-16(14)22/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3,(H,23,24,25,26)/t12-,13-,21+/m0/s1
InChIKeyFAIDBNUZQARTGC-OYMPBJRDSA-N
XLogP2.99
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126509841) is (6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(-c4nn[nH]n4)c(OC)cc3F)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is FAIDBNUZQARTGC-OYMPBJRDSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-4-5-13-10-21(19(9-17(13)27)29-11-30-21)12(2)6-14-7-15(20-23-25-26-24-20)18(28-3)8-16(14)22/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3,(H,23,24,25,26)/t12-,13-,21+/m0/s1.
What are the key properties of (6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 414.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126509841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).