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

C21H25F2NO3 — CID 126509462

IUPAC(6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3cc(F)c(N(C)C)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H25F2NO3/c1-5-6-14-11-21(20(10-19(14)25)26-12-27-21)13(2)7-15-8-17(23)18(24(3)4)9-16(15)22/h5,8-10,13-14H,1,6-7,11-12H2,2-4H3/t13?,14-,21+/m0/s1
InChIKeyIRROCJSWMLNKFF-FBUDRUPBSA-N
MW377.43 g/mol
LogP4.00
Rot. Bonds6

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

(6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126509462) has the molecular formula C21H25F2NO3 and a molecular weight of 377.43 g/mol. Its IUPAC name is (6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126509462
Molecular FormulaC21H25F2NO3
Molecular Weight377.43 g/mol
Exact Mass377.18
IUPAC Name(6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3cc(F)c(N(C)C)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H25F2NO3/c1-5-6-14-11-21(20(10-19(14)25)26-12-27-21)13(2)7-15-8-17(23)18(24(3)4)9-16(15)22/h5,8-10,13-14H,1,6-7,11-12H2,2-4H3/t13?,14-,21+/m0/s1
InChIKeyIRROCJSWMLNKFF-FBUDRUPBSA-N
XLogP4.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
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-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126509462) is (6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]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-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]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)Cc3cc(F)c(N(C)C)cc3F)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is IRROCJSWMLNKFF-FBUDRUPBSA-N. The full InChI is InChI=1S/C21H25F2NO3/c1-5-6-14-11-21(20(10-19(14)25)26-12-27-21)13(2)7-15-8-17(23)18(24(3)4)9-16(15)22/h5,8-10,13-14H,1,6-7,11-12H2,2-4H3/t13?,14-,21+/m0/s1.
What are the key properties of (6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 377.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126509462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).