N-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide

C27H27Cl2N3O4 — CID 67645418

IUPACN-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide
SMILESCOC1CC(NC(=O)c2ccccc2Cl)C(OCCN)c2cc(Cl)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C27H27Cl2N3O4/c1-35-24-16-22(31-26(33)19-9-5-6-10-21(19)29)25(36-14-13-30)20-15-18(28)11-12-23(20)32(24)27(34)17-7-3-2-4-8-17/h2-12,15,22,24-25H,13-14,16,30H2,1H3,(H,31,33)
InChIKeyFNTBOEJXYXOSNZ-UHFFFAOYSA-N
MW528.44 g/mol
LogP4.83
Rot. Bonds7

About N-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide

N-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide (PubChem CID 67645418) has the molecular formula C27H27Cl2N3O4 and a molecular weight of 528.44 g/mol. Its IUPAC name is N-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide
PubChem CID67645418
Molecular FormulaC27H27Cl2N3O4
Molecular Weight528.44 g/mol
Exact Mass527.14
IUPAC NameN-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide
SMILESCOC1CC(NC(=O)c2ccccc2Cl)C(OCCN)c2cc(Cl)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C27H27Cl2N3O4/c1-35-24-16-22(31-26(33)19-9-5-6-10-21(19)29)25(36-14-13-30)20-15-18(28)11-12-23(20)32(24)27(34)17-7-3-2-4-8-17/h2-12,15,22,24-25H,13-14,16,30H2,1H3,(H,31,33)
InChIKeyFNTBOEJXYXOSNZ-UHFFFAOYSA-N
XLogP4.83
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide?
The IUPAC name of N-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide (CID 67645418) is N-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide?
The canonical SMILES for N-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide is COC1CC(NC(=O)c2ccccc2Cl)C(OCCN)c2cc(Cl)ccc2N1C(=O)c1ccccc1.
What is the InChIKey of N-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide?
The InChIKey is FNTBOEJXYXOSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4/c1-35-24-16-22(31-26(33)19-9-5-6-10-21(19)29)25(36-14-13-30)20-15-18(28)11-12-23(20)32(24)27(34)17-7-3-2-4-8-17/h2-12,15,22,24-25H,13-14,16,30H2,1H3,(H,31,33).
What are the key properties of N-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide?
N-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide has a molecular weight of 528.44 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminoethoxy)-1-benzoyl-7-chloro-2-methoxy-2,3,4,5-tetrahydro-1-benzazepin-4-yl]-2-chlorobenzamide is sourced from PubChem (CID 67645418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).