7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine

C18H18FN3S — CID 71541174

IUPAC7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
SMILESNc1nc2cc3c(cc2s1)CCN(Cc1cccc(F)c1)CC3
InChIInChI=1S/C18H18FN3S/c19-15-3-1-2-12(8-15)11-22-6-4-13-9-16-17(23-18(20)21-16)10-14(13)5-7-22/h1-3,8-10H,4-7,11H2,(H2,20,21)
InChIKeyJGVMWDMAURDGRG-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.62
Rot. Bonds2

About 7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine

7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine (PubChem CID 71541174) has the molecular formula C18H18FN3S and a molecular weight of 327.43 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
PubChem CID71541174
Molecular FormulaC18H18FN3S
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
SMILESNc1nc2cc3c(cc2s1)CCN(Cc1cccc(F)c1)CC3
InChIInChI=1S/C18H18FN3S/c19-15-3-1-2-12(8-15)11-22-6-4-13-9-16-17(23-18(20)21-16)10-14(13)5-7-22/h1-3,8-10H,4-7,11H2,(H2,20,21)
InChIKeyJGVMWDMAURDGRG-UHFFFAOYSA-N
XLogP3.62
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
The IUPAC name of 7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine (CID 71541174) is 7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine.
What is the SMILES notation for 7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
The canonical SMILES for 7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine is Nc1nc2cc3c(cc2s1)CCN(Cc1cccc(F)c1)CC3.
What is the InChIKey of 7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
The InChIKey is JGVMWDMAURDGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S/c19-15-3-1-2-12(8-15)11-22-6-4-13-9-16-17(23-18(20)21-16)10-14(13)5-7-22/h1-3,8-10H,4-7,11H2,(H2,20,21).
What are the key properties of 7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine has a molecular weight of 327.43 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine is sourced from PubChem (CID 71541174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).