butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C22H25ClF2N2O4 — CID 70375758

IUPACbutanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(Nc1c(Cl)ccc2c1CCNCC2)c1ccc(F)cc1F.O=C(O)CCC(=O)O
InChIInChI=1S/C18H19ClF2N2.C4H6O4/c1-11(14-4-3-13(20)10-17(14)21)23-18-15-7-9-22-8-6-12(15)2-5-16(18)19;5-3(6)1-2-4(7)8/h2-5,10-11,22-23H,6-9H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyQASYGDXZULESGK-UHFFFAOYSA-N
MW454.90 g/mol
LogP4.42
Rot. Bonds6

About butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 70375758) has the molecular formula C22H25ClF2N2O4 and a molecular weight of 454.90 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID70375758
Molecular FormulaC22H25ClF2N2O4
Molecular Weight454.90 g/mol
Exact Mass454.15
IUPAC Namebutanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(Nc1c(Cl)ccc2c1CCNCC2)c1ccc(F)cc1F.O=C(O)CCC(=O)O
InChIInChI=1S/C18H19ClF2N2.C4H6O4/c1-11(14-4-3-13(20)10-17(14)21)23-18-15-7-9-22-8-6-12(15)2-5-16(18)19;5-3(6)1-2-4(7)8/h2-5,10-11,22-23H,6-9H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyQASYGDXZULESGK-UHFFFAOYSA-N
XLogP4.42
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.90
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66706479
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
butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 67382258
butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66707109
6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
CID 60941112
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
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)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide
CID 66707508
butanedioic acid;7-chloro-N-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 89147580
3-[1-(2-chloro-4-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 122002830
butanedioic acid;7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66707108
N-[1-(2,4-difluorophenyl)ethyl]-4-fluoroaniline
CID 43194675

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 70375758) is butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CC(Nc1c(Cl)ccc2c1CCNCC2)c1ccc(F)cc1F.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is QASYGDXZULESGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N2.C4H6O4/c1-11(14-4-3-13(20)10-17(14)21)23-18-15-7-9-22-8-6-12(15)2-5-16(18)19;5-3(6)1-2-4(7)8/h2-5,10-11,22-23H,6-9H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 454.90 g/mol, XLogP of 4.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 70375758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).