7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C23H21ClF2N2O — CID 142779805

IUPAC7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFc1ccc(Oc2ccc(CNc3c(Cl)ccc4c3CCNCC4)c(F)c2)cc1
InChIInChI=1S/C23H21ClF2N2O/c24-21-8-2-15-9-11-27-12-10-20(15)23(21)28-14-16-1-5-19(13-22(16)26)29-18-6-3-17(25)4-7-18/h1-8,13,27-28H,9-12,14H2
InChIKeySRTTXFSNSOSGEJ-UHFFFAOYSA-N
MW414.88 g/mol
LogP5.71
Rot. Bonds5

About 7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 142779805) has the molecular formula C23H21ClF2N2O and a molecular weight of 414.88 g/mol. Its IUPAC name is 7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID142779805
Molecular FormulaC23H21ClF2N2O
Molecular Weight414.88 g/mol
Exact Mass414.13
IUPAC Name7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFc1ccc(Oc2ccc(CNc3c(Cl)ccc4c3CCNCC4)c(F)c2)cc1
InChIInChI=1S/C23H21ClF2N2O/c24-21-8-2-15-9-11-27-12-10-20(15)23(21)28-14-16-1-5-19(13-22(16)26)29-18-6-3-17(25)4-7-18/h1-8,13,27-28H,9-12,14H2
InChIKeySRTTXFSNSOSGEJ-UHFFFAOYSA-N
XLogP5.71
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.88
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 142779805) is 7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Fc1ccc(Oc2ccc(CNc3c(Cl)ccc4c3CCNCC4)c(F)c2)cc1.
What is the InChIKey of 7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is SRTTXFSNSOSGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N2O/c24-21-8-2-15-9-11-27-12-10-20(15)23(21)28-14-16-1-5-19(13-22(16)26)29-18-6-3-17(25)4-7-18/h1-8,13,27-28H,9-12,14H2.
What are the key properties of 7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 414.88 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 142779805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).