(5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride

C18H22ClFN2 — CID 69247722

IUPAC(5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride
SMILESC[C@@H]1CNCCc2ccc(NCc3ccc(F)cc3)cc21.Cl
InChIInChI=1S/C18H21FN2.ClH/c1-13-11-20-9-8-15-4-7-17(10-18(13)15)21-12-14-2-5-16(19)6-3-14;/h2-7,10,13,20-21H,8-9,11-12H2,1H3;1H/t13-;/m1./s1
InChIKeyCOXNJHXLGFMFKE-BTQNPOSSSA-N
MW320.84 g/mol
LogP4.11
Rot. Bonds3

About (5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride

(5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride (PubChem CID 69247722) has the molecular formula C18H22ClFN2 and a molecular weight of 320.84 g/mol. Its IUPAC name is (5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride.

Molecular Properties

Compound Name(5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride
PubChem CID69247722
Molecular FormulaC18H22ClFN2
Molecular Weight320.84 g/mol
Exact Mass320.15
IUPAC Name(5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride
SMILESC[C@@H]1CNCCc2ccc(NCc3ccc(F)cc3)cc21.Cl
InChIInChI=1S/C18H21FN2.ClH/c1-13-11-20-9-8-15-4-7-17(10-18(13)15)21-12-14-2-5-16(19)6-3-14;/h2-7,10,13,20-21H,8-9,11-12H2,1H3;1H/t13-;/m1./s1
InChIKeyCOXNJHXLGFMFKE-BTQNPOSSSA-N
XLogP4.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride?
The IUPAC name of (5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride (CID 69247722) is (5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride.
What is the SMILES notation for (5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride?
The canonical SMILES for (5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride is C[C@@H]1CNCCc2ccc(NCc3ccc(F)cc3)cc21.Cl.
What is the InChIKey of (5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride?
The InChIKey is COXNJHXLGFMFKE-BTQNPOSSSA-N. The full InChI is InChI=1S/C18H21FN2.ClH/c1-13-11-20-9-8-15-4-7-17(10-18(13)15)21-12-14-2-5-16(19)6-3-14;/h2-7,10,13,20-21H,8-9,11-12H2,1H3;1H/t13-;/m1./s1.
What are the key properties of (5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride?
(5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride has a molecular weight of 320.84 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride is sourced from PubChem (CID 69247722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).