(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

C23H18ClF2N3O3 — CID 42629368

IUPAC(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)O)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C23H18ClF2N3O3/c1-14-8-10-29(27-14)15-6-7-17(19(24)12-15)22(32)28-11-9-23(25,26)18(13-21(30)31)16-4-2-3-5-20(16)28/h2-8,10,12-13H,9,11H2,1H3,(H,30,31)/b18-13-
InChIKeyWWYOUXCBBIIJAP-AQTBWJFISA-N
MW457.86 g/mol
LogP4.99
Rot. Bonds3

About (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (PubChem CID 42629368) has the molecular formula C23H18ClF2N3O3 and a molecular weight of 457.86 g/mol. Its IUPAC name is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
PubChem CID42629368
Molecular FormulaC23H18ClF2N3O3
Molecular Weight457.86 g/mol
Exact Mass457.10
IUPAC Name(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)O)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C23H18ClF2N3O3/c1-14-8-10-29(27-14)15-6-7-17(19(24)12-15)22(32)28-11-9-23(25,26)18(13-21(30)31)16-4-2-3-5-20(16)28/h2-8,10,12-13H,9,11H2,1H3,(H,30,31)/b18-13-
InChIKeyWWYOUXCBBIIJAP-AQTBWJFISA-N
XLogP4.99
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Way-151932
CID 5311500
5H-1-benzazepin-5-ylidene acetamide, 1a
CID 9959174
5H-1-benzazepin-5-ylidene acetamide, 1e
CID 44520855
5H-1-benzazepin-5-ylidene acetamide, 1v
CID 44520870
5H-1-benzazepin-5-ylidene acetamide, 1b
CID 10119966
Benzazepinelidene acetamide derivative, 1b
CID 42629369
5H-1-benzazepin-5-ylidene acetamide, 1c
CID 44520853
5H-1-benzazepin-5-ylidene acetamide, 1d
CID 44520854
5H-1-benzazepin-5-ylidene acetamide, 1i
CID 44520859
5H-1-benzazepin-5-ylidene acetamide, 1j
CID 44520860
5H-1-benzazepin-5-ylidene acetamide, 1k
CID 44520861
5H-1-benzazepin-5-ylidene acetamide, 1r
CID 44520867

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (CID 42629368) is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)O)c4ccccc43)c(Cl)c2)n1.
What is the InChIKey of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The InChIKey is WWYOUXCBBIIJAP-AQTBWJFISA-N. The full InChI is InChI=1S/C23H18ClF2N3O3/c1-14-8-10-29(27-14)15-6-7-17(19(24)12-15)22(32)28-11-9-23(25,26)18(13-21(30)31)16-4-2-3-5-20(16)28/h2-8,10,12-13H,9,11H2,1H3,(H,30,31)/b18-13-.
What are the key properties of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid has a molecular weight of 457.86 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is sourced from PubChem (CID 42629368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).