2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid

C22H23ClF2N2O4 — CID 70375797

IUPAC2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid
SMILESCC(Nc1c(Cl)ccc2c1CCNCC2C(CC(=O)O)C(=O)O)c1cccc(F)c1F
InChIInChI=1S/C22H23ClF2N2O4/c1-11(12-3-2-4-18(24)20(12)25)27-21-14-7-8-26-10-16(13(14)5-6-17(21)23)15(22(30)31)9-19(28)29/h2-6,11,15-16,26-27H,7-10H2,1H3,(H,28,29)(H,30,31)
InChIKeyXXWSURCRUAFOJB-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.20
Rot. Bonds7

About 2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid

2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid (PubChem CID 70375797) has the molecular formula C22H23ClF2N2O4 and a molecular weight of 452.89 g/mol. Its IUPAC name is 2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid.

Molecular Properties

Compound Name2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid
PubChem CID70375797
Molecular FormulaC22H23ClF2N2O4
Molecular Weight452.89 g/mol
Exact Mass452.13
IUPAC Name2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid
SMILESCC(Nc1c(Cl)ccc2c1CCNCC2C(CC(=O)O)C(=O)O)c1cccc(F)c1F
InChIInChI=1S/C22H23ClF2N2O4/c1-11(12-3-2-4-18(24)20(12)25)27-21-14-7-8-26-10-16(13(14)5-6-17(21)23)15(22(30)31)9-19(28)29/h2-6,11,15-16,26-27H,7-10H2,1H3,(H,28,29)(H,30,31)
InChIKeyXXWSURCRUAFOJB-UHFFFAOYSA-N
XLogP4.20
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid?
The IUPAC name of 2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid (CID 70375797) is 2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid.
What is the SMILES notation for 2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid?
The canonical SMILES for 2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid is CC(Nc1c(Cl)ccc2c1CCNCC2C(CC(=O)O)C(=O)O)c1cccc(F)c1F.
What is the InChIKey of 2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid?
The InChIKey is XXWSURCRUAFOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N2O4/c1-11(12-3-2-4-18(24)20(12)25)27-21-14-7-8-26-10-16(13(14)5-6-17(21)23)15(22(30)31)9-19(28)29/h2-6,11,15-16,26-27H,7-10H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid?
2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid has a molecular weight of 452.89 g/mol, XLogP of 4.20, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-9-[1-(2,3-difluorophenyl)ethylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid is sourced from PubChem (CID 70375797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).