4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide

C30H24ClF2N5O3 — CID 68799844

IUPAC4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)C(=CC(=O)Nc4ccc(C(N)=O)cc4)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C30H24ClF2N5O3/c1-18-12-14-38(36-18)21-10-11-23(25(31)16-21)29(41)37-15-13-30(32,33)24(22-4-2-3-5-26(22)37)17-27(39)35-20-8-6-19(7-9-20)28(34)40/h2-12,14,16-17H,13,15H2,1H3,(H2,34,40)(H,35,39)
InChIKeyXKKNUYSHXLIXCK-UHFFFAOYSA-N
MW576.00 g/mol
LogP5.64
Rot. Bonds5

About 4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide

4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide (PubChem CID 68799844) has the molecular formula C30H24ClF2N5O3 and a molecular weight of 576.00 g/mol. Its IUPAC name is 4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide
PubChem CID68799844
Molecular FormulaC30H24ClF2N5O3
Molecular Weight576.00 g/mol
Exact Mass575.15
IUPAC Name4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)C(=CC(=O)Nc4ccc(C(N)=O)cc4)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C30H24ClF2N5O3/c1-18-12-14-38(36-18)21-10-11-23(25(31)16-21)29(41)37-15-13-30(32,33)24(22-4-2-3-5-26(22)37)17-27(39)35-20-8-6-19(7-9-20)28(34)40/h2-12,14,16-17H,13,15H2,1H3,(H2,34,40)(H,35,39)
InChIKeyXKKNUYSHXLIXCK-UHFFFAOYSA-N
XLogP5.64
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.00
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide (CID 68799844) is 4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)C(=CC(=O)Nc4ccc(C(N)=O)cc4)c4ccccc43)c(Cl)c2)n1.
What is the InChIKey of 4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide?
The InChIKey is XKKNUYSHXLIXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF2N5O3/c1-18-12-14-38(36-18)21-10-11-23(25(31)16-21)29(41)37-15-13-30(32,33)24(22-4-2-3-5-26(22)37)17-27(39)35-20-8-6-19(7-9-20)28(34)40/h2-12,14,16-17H,13,15H2,1H3,(H2,34,40)(H,35,39).
What are the key properties of 4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide?
4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide has a molecular weight of 576.00 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide is sourced from PubChem (CID 68799844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).