4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide

C23H29ClFN3O — CID 66707508

IUPAC4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1F
InChIInChI=1S/C23H29ClFN3O/c1-15(2)7-12-27-23(29)19-5-3-16(13-21(19)25)14-28-22-18-9-11-26-10-8-17(18)4-6-20(22)24/h3-6,13,15,26,28H,7-12,14H2,1-2H3,(H,27,29)
InChIKeyRYPZDVIBXXCCDI-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.56
Rot. Bonds7

About 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide

4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide (PubChem CID 66707508) has the molecular formula C23H29ClFN3O and a molecular weight of 417.96 g/mol. Its IUPAC name is 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide
PubChem CID66707508
Molecular FormulaC23H29ClFN3O
Molecular Weight417.96 g/mol
Exact Mass417.20
IUPAC Name4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1F
InChIInChI=1S/C23H29ClFN3O/c1-15(2)7-12-27-23(29)19-5-3-16(13-21(19)25)14-28-22-18-9-11-26-10-8-17(18)4-6-20(22)24/h3-6,13,15,26,28H,7-12,14H2,1-2H3,(H,27,29)
InChIKeyRYPZDVIBXXCCDI-UHFFFAOYSA-N
XLogP4.56
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide with MolForge

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Related Compounds

butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide
CID 66707429
N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide
CID 66706761
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
4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 70375900
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione
CID 58074018
7-chloro-N-[(2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
CID 66707066
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 66706636
butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide
CID 66706733
butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375805
7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 73229968
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 88616755
butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone
CID 159894553

Frequently Asked Questions

What is the IUPAC name of 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide?
The IUPAC name of 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide (CID 66707508) is 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide?
The canonical SMILES for 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide is CC(C)CCNC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1F.
What is the InChIKey of 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide?
The InChIKey is RYPZDVIBXXCCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O/c1-15(2)7-12-27-23(29)19-5-3-16(13-21(19)25)14-28-22-18-9-11-26-10-8-17(18)4-6-20(22)24/h3-6,13,15,26,28H,7-12,14H2,1-2H3,(H,27,29).
What are the key properties of 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide?
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide has a molecular weight of 417.96 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 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)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 66707508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).