4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine

C31H40FN3 — CID 129058536

IUPAC4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine
SMILESC=C(CCC)c1ccc(-c2ccc3c(c2)N=C(N)CC(C(=CCC)N(CCC)CCC)=C3)cc1F
InChIInChI=1S/C31H40FN3/c1-6-10-22(5)27-15-14-23(19-28(27)32)24-12-13-25-18-26(21-31(33)34-29(25)20-24)30(11-7-2)35(16-8-3)17-9-4/h11-15,18-20H,5-10,16-17,21H2,1-4H3,(H2,33,34)
InChIKeyXKYYVVGBKJXXKB-UHFFFAOYSA-N
MW473.68 g/mol
LogP8.50
Rot. Bonds11

About 4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine

4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine (PubChem CID 129058536) has the molecular formula C31H40FN3 and a molecular weight of 473.68 g/mol. Its IUPAC name is 4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine.

Molecular Properties

Compound Name4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine
PubChem CID129058536
Molecular FormulaC31H40FN3
Molecular Weight473.68 g/mol
Exact Mass473.32
IUPAC Name4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine
SMILESC=C(CCC)c1ccc(-c2ccc3c(c2)N=C(N)CC(C(=CCC)N(CCC)CCC)=C3)cc1F
InChIInChI=1S/C31H40FN3/c1-6-10-22(5)27-15-14-23(19-28(27)32)24-12-13-25-18-26(21-31(33)34-29(25)20-24)30(11-7-2)35(16-8-3)17-9-4/h11-15,18-20H,5-10,16-17,21H2,1-4H3,(H2,33,34)
InChIKeyXKYYVVGBKJXXKB-UHFFFAOYSA-N
XLogP8.50
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine?
The IUPAC name of 4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine (CID 129058536) is 4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine.
What is the SMILES notation for 4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine?
The canonical SMILES for 4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine is C=C(CCC)c1ccc(-c2ccc3c(c2)N=C(N)CC(C(=CCC)N(CCC)CCC)=C3)cc1F.
What is the InChIKey of 4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine?
The InChIKey is XKYYVVGBKJXXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3/c1-6-10-22(5)27-15-14-23(19-28(27)32)24-12-13-25-18-26(21-31(33)34-29(25)20-24)30(11-7-2)35(16-8-3)17-9-4/h11-15,18-20H,5-10,16-17,21H2,1-4H3,(H2,33,34).
What are the key properties of 4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine?
4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine has a molecular weight of 473.68 g/mol, XLogP of 8.50, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine is sourced from PubChem (CID 129058536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).