bis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate

C25H28Cl2N2O4 — CID 66613620

IUPACbis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate
SMILESC[C@]1(OC(=O)CC(=O)O[C@@]2(C)CNCCc3ccc(Cl)cc32)CNCCc2ccc(Cl)cc21
InChIInChI=1S/C25H28Cl2N2O4/c1-24(14-28-9-7-16-3-5-18(26)11-20(16)24)32-22(30)13-23(31)33-25(2)15-29-10-8-17-4-6-19(27)12-21(17)25/h3-6,11-12,28-29H,7-10,13-15H2,1-2H3/t24-,25-/m0/s1
InChIKeyAEFMYRWKOPSDNZ-DQEYMECFSA-N
MW491.42 g/mol
LogP3.89
Rot. Bonds4

About bis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate

bis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate (PubChem CID 66613620) has the molecular formula C25H28Cl2N2O4 and a molecular weight of 491.42 g/mol. Its IUPAC name is bis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate.

Molecular Properties

Compound Namebis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate
PubChem CID66613620
Molecular FormulaC25H28Cl2N2O4
Molecular Weight491.42 g/mol
Exact Mass490.14
IUPAC Namebis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate
SMILESC[C@]1(OC(=O)CC(=O)O[C@@]2(C)CNCCc3ccc(Cl)cc32)CNCCc2ccc(Cl)cc21
InChIInChI=1S/C25H28Cl2N2O4/c1-24(14-28-9-7-16-3-5-18(26)11-20(16)24)32-22(30)13-23(31)33-25(2)15-29-10-8-17-4-6-19(27)12-21(17)25/h3-6,11-12,28-29H,7-10,13-15H2,1-2H3/t24-,25-/m0/s1
InChIKeyAEFMYRWKOPSDNZ-DQEYMECFSA-N
XLogP3.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate?
The IUPAC name of bis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate (CID 66613620) is bis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate.
What is the SMILES notation for bis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate?
The canonical SMILES for bis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate is C[C@]1(OC(=O)CC(=O)O[C@@]2(C)CNCCc3ccc(Cl)cc32)CNCCc2ccc(Cl)cc21.
What is the InChIKey of bis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate?
The InChIKey is AEFMYRWKOPSDNZ-DQEYMECFSA-N. The full InChI is InChI=1S/C25H28Cl2N2O4/c1-24(14-28-9-7-16-3-5-18(26)11-20(16)24)32-22(30)13-23(31)33-25(2)15-29-10-8-17-4-6-19(27)12-21(17)25/h3-6,11-12,28-29H,7-10,13-15H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of bis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate?
bis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate has a molecular weight of 491.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5R)-7-chloro-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] propanedioate is sourced from PubChem (CID 66613620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).