2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide

C25H25ClF2N4O3 — CID 68796922

IUPAC2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
SMILESNC(=O)CNC(=O)C=C1c2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CCC1(F)F
InChIInChI=1S/C25H25ClF2N4O3/c26-20-13-16(31-10-3-4-11-31)7-8-18(20)24(35)32-12-9-25(27,28)19(14-23(34)30-15-22(29)33)17-5-1-2-6-21(17)32/h1-2,5-8,13-14H,3-4,9-12,15H2,(H2,29,33)(H,30,34)
InChIKeyKIYGGLLNVAXCEH-UHFFFAOYSA-N
MW502.95 g/mol
LogP3.61
Rot. Bonds5

About 2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide

2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide (PubChem CID 68796922) has the molecular formula C25H25ClF2N4O3 and a molecular weight of 502.95 g/mol. Its IUPAC name is 2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide.

Molecular Properties

Compound Name2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
PubChem CID68796922
Molecular FormulaC25H25ClF2N4O3
Molecular Weight502.95 g/mol
Exact Mass502.16
IUPAC Name2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
SMILESNC(=O)CNC(=O)C=C1c2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CCC1(F)F
InChIInChI=1S/C25H25ClF2N4O3/c26-20-13-16(31-10-3-4-11-31)7-8-18(20)24(35)32-12-9-25(27,28)19(14-23(34)30-15-22(29)33)17-5-1-2-6-21(17)32/h1-2,5-8,13-14H,3-4,9-12,15H2,(H2,29,33)(H,30,34)
InChIKeyKIYGGLLNVAXCEH-UHFFFAOYSA-N
XLogP3.61
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?
The IUPAC name of 2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide (CID 68796922) is 2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide.
What is the SMILES notation for 2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?
The canonical SMILES for 2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide is NC(=O)CNC(=O)C=C1c2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CCC1(F)F.
What is the InChIKey of 2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?
The InChIKey is KIYGGLLNVAXCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O3/c26-20-13-16(31-10-3-4-11-31)7-8-18(20)24(35)32-12-9-25(27,28)19(14-23(34)30-15-22(29)33)17-5-1-2-6-21(17)32/h1-2,5-8,13-14H,3-4,9-12,15H2,(H2,29,33)(H,30,34).
What are the key properties of 2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?
2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide has a molecular weight of 502.95 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide is sourced from PubChem (CID 68796922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).