(3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine

C25H40FN3 — CID 126703336

IUPAC(3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine
SMILESC/C=C\CC(/C=C\C)C(F)C1Cc2cn(C)cc2C(C2(C)[C@H](NC)C(C)N2C)C1
InChIInChI=1S/C25H40FN3/c1-8-10-12-18(11-9-2)23(26)19-13-20-15-28(6)16-21(20)22(14-19)25(4)24(27-5)17(3)29(25)7/h8-11,15-19,22-24,27H,12-14H2,1-7H3/b10-8-,11-9-/t17?,18?,19?,22?,23?,24-,25?/m1/s1
InChIKeyVWKQIAFXBXMKLV-SATXUWQTSA-N
MW401.61 g/mol
LogP4.85
Rot. Bonds7

About (3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine

(3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine (PubChem CID 126703336) has the molecular formula C25H40FN3 and a molecular weight of 401.61 g/mol. Its IUPAC name is (3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine.

Molecular Properties

Compound Name(3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine
PubChem CID126703336
Molecular FormulaC25H40FN3
Molecular Weight401.61 g/mol
Exact Mass401.32
IUPAC Name(3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine
SMILESC/C=C\CC(/C=C\C)C(F)C1Cc2cn(C)cc2C(C2(C)[C@H](NC)C(C)N2C)C1
InChIInChI=1S/C25H40FN3/c1-8-10-12-18(11-9-2)23(26)19-13-20-15-28(6)16-21(20)22(14-19)25(4)24(27-5)17(3)29(25)7/h8-11,15-19,22-24,27H,12-14H2,1-7H3/b10-8-,11-9-/t17?,18?,19?,22?,23?,24-,25?/m1/s1
InChIKeyVWKQIAFXBXMKLV-SATXUWQTSA-N
XLogP4.85
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine?
The IUPAC name of (3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine (CID 126703336) is (3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine.
What is the SMILES notation for (3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine?
The canonical SMILES for (3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine is C/C=C\CC(/C=C\C)C(F)C1Cc2cn(C)cc2C(C2(C)[C@H](NC)C(C)N2C)C1.
What is the InChIKey of (3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine?
The InChIKey is VWKQIAFXBXMKLV-SATXUWQTSA-N. The full InChI is InChI=1S/C25H40FN3/c1-8-10-12-18(11-9-2)23(26)19-13-20-15-28(6)16-21(20)22(14-19)25(4)24(27-5)17(3)29(25)7/h8-11,15-19,22-24,27H,12-14H2,1-7H3/b10-8-,11-9-/t17?,18?,19?,22?,23?,24-,25?/m1/s1.
What are the key properties of (3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine?
(3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine has a molecular weight of 401.61 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[6-[(Z)-1-fluoro-2-[(Z)-prop-1-enyl]hex-4-enyl]-2-methyl-4,5,6,7-tetrahydroisoindol-4-yl]-N,1,2,4-tetramethylazetidin-3-amine is sourced from PubChem (CID 126703336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).