4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride

C26H26Cl2F2N2OS — CID 66707042

IUPAC4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride
SMILESC[C@H](NC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1F)c1ccc(F)cc1.Cl
InChIInChI=1S/C26H25ClF2N2OS.ClH/c1-16(18-3-6-20(28)7-4-18)31-26(32)22-8-2-17(14-24(22)29)15-33-25-21-11-13-30-12-10-19(21)5-9-23(25)27;/h2-9,14,16,30H,10-13,15H2,1H3,(H,31,32);1H/t16-;/m0./s1
InChIKeyYZNBIVATQRQUAD-NTISSMGPSA-N
MW523.48 g/mol
LogP6.51
Rot. Bonds6

About 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride

4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride (PubChem CID 66707042) has the molecular formula C26H26Cl2F2N2OS and a molecular weight of 523.48 g/mol. Its IUPAC name is 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride
PubChem CID66707042
Molecular FormulaC26H26Cl2F2N2OS
Molecular Weight523.48 g/mol
Exact Mass522.11
IUPAC Name4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride
SMILESC[C@H](NC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1F)c1ccc(F)cc1.Cl
InChIInChI=1S/C26H25ClF2N2OS.ClH/c1-16(18-3-6-20(28)7-4-18)31-26(32)22-8-2-17(14-24(22)29)15-33-25-21-11-13-30-12-10-19(21)5-9-23(25)27;/h2-9,14,16,30H,10-13,15H2,1H3,(H,31,32);1H/t16-;/m0./s1
InChIKeyYZNBIVATQRQUAD-NTISSMGPSA-N
XLogP6.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride?
The IUPAC name of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride (CID 66707042) is 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride?
The canonical SMILES for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride is C[C@H](NC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1F)c1ccc(F)cc1.Cl.
What is the InChIKey of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride?
The InChIKey is YZNBIVATQRQUAD-NTISSMGPSA-N. The full InChI is InChI=1S/C26H25ClF2N2OS.ClH/c1-16(18-3-6-20(28)7-4-18)31-26(32)22-8-2-17(14-24(22)29)15-33-25-21-11-13-30-12-10-19(21)5-9-23(25)27;/h2-9,14,16,30H,10-13,15H2,1H3,(H,31,32);1H/t16-;/m0./s1.
What are the key properties of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride?
4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride has a molecular weight of 523.48 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 66707042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).