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

C23H19ClF2N4O2 — CID 44520867

IUPAC(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(N)=O)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C23H19ClF2N4O2/c1-14-8-10-30(28-14)15-6-7-17(19(24)12-15)22(32)29-11-9-23(25,26)18(13-21(27)31)16-4-2-3-5-20(16)29/h2-8,10,12-13H,9,11H2,1H3,(H2,27,31)/b18-13-
InChIKeyJVCNCLXWVYBVPY-AQTBWJFISA-N
MW456.88 g/mol
LogP4.39
Rot. Bonds3

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

(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (PubChem CID 44520867) has the molecular formula C23H19ClF2N4O2 and a molecular weight of 456.88 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]acetamide.

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]acetamide
PubChem CID44520867
Molecular FormulaC23H19ClF2N4O2
Molecular Weight456.88 g/mol
Exact Mass456.12
IUPAC Name(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(N)=O)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C23H19ClF2N4O2/c1-14-8-10-30(28-14)15-6-7-17(19(24)12-15)22(32)29-11-9-23(25,26)18(13-21(27)31)16-4-2-3-5-20(16)29/h2-8,10,12-13H,9,11H2,1H3,(H2,27,31)/b18-13-
InChIKeyJVCNCLXWVYBVPY-AQTBWJFISA-N
XLogP4.39
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
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 (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?
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]acetamide (CID 44520867) is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide.
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]acetamide?
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]acetamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(N)=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]acetamide?
The InChIKey is JVCNCLXWVYBVPY-AQTBWJFISA-N. The full InChI is InChI=1S/C23H19ClF2N4O2/c1-14-8-10-30(28-14)15-6-7-17(19(24)12-15)22(32)29-11-9-23(25,26)18(13-21(27)31)16-4-2-3-5-20(16)29/h2-8,10,12-13H,9,11H2,1H3,(H2,27,31)/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]acetamide?
(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide has a molecular weight of 456.88 g/mol, XLogP of 4.39, 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]acetamide is sourced from PubChem (CID 44520867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).