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

C20H24FNO3 — CID 126508722

IUPAC(6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3ccc(NC)c(F)c3)OCOC2=CC1=O
InChIInChI=1S/C20H24FNO3/c1-4-5-15-11-20(19(10-18(15)23)24-12-25-20)13(2)8-14-6-7-17(22-3)16(21)9-14/h4,6-7,9-10,13,15,22H,1,5,8,11-12H2,2-3H3/t13?,15-,20+/m0/s1
InChIKeyFYBKNAUBRAGMRD-HNMQNFMNSA-N
MW345.41 g/mol
LogP3.84
Rot. Bonds6

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

(6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126508722) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is (6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126508722
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name(6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3ccc(NC)c(F)c3)OCOC2=CC1=O
InChIInChI=1S/C20H24FNO3/c1-4-5-15-11-20(19(10-18(15)23)24-12-25-20)13(2)8-14-6-7-17(22-3)16(21)9-14/h4,6-7,9-10,13,15,22H,1,5,8,11-12H2,2-3H3/t13?,15-,20+/m0/s1
InChIKeyFYBKNAUBRAGMRD-HNMQNFMNSA-N
XLogP3.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126508722) is (6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)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-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)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(C)Cc3ccc(NC)c(F)c3)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is FYBKNAUBRAGMRD-HNMQNFMNSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-4-5-15-11-20(19(10-18(15)23)24-12-25-20)13(2)8-14-6-7-17(22-3)16(21)9-14/h4,6-7,9-10,13,15,22H,1,5,8,11-12H2,2-3H3/t13?,15-,20+/m0/s1.
What are the key properties of (6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 345.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126508722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).