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

C30H25ClF2N4O2 — CID 44520854

IUPAC(2Z)-N-benzyl-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(=O)NCc4ccccc4)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C30H25ClF2N4O2/c1-20-13-15-37(35-20)22-11-12-24(26(31)17-22)29(39)36-16-14-30(32,33)25(23-9-5-6-10-27(23)36)18-28(38)34-19-21-7-3-2-4-8-21/h2-13,15,17-18H,14,16,19H2,1H3,(H,34,38)/b25-18-
InChIKeyVXSFROCWTXUWPF-BWAHOGKJSA-N
MW547.01 g/mol
LogP6.22
Rot. Bonds5

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

(2Z)-N-benzyl-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (PubChem CID 44520854) has the molecular formula C30H25ClF2N4O2 and a molecular weight of 547.01 g/mol. Its IUPAC name is (2Z)-N-benzyl-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)-N-benzyl-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
PubChem CID44520854
Molecular FormulaC30H25ClF2N4O2
Molecular Weight547.01 g/mol
Exact Mass546.16
IUPAC Name(2Z)-N-benzyl-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(=O)NCc4ccccc4)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C30H25ClF2N4O2/c1-20-13-15-37(35-20)22-11-12-24(26(31)17-22)29(39)36-16-14-30(32,33)25(23-9-5-6-10-27(23)36)18-28(38)34-19-21-7-3-2-4-8-21/h2-13,15,17-18H,14,16,19H2,1H3,(H,34,38)/b25-18-
InChIKeyVXSFROCWTXUWPF-BWAHOGKJSA-N
XLogP6.22
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.01
LogP ≤ 56.22
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)-N-benzyl-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)-N-benzyl-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (CID 44520854) is (2Z)-N-benzyl-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)-N-benzyl-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)-N-benzyl-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(=O)NCc4ccccc4)c4ccccc43)c(Cl)c2)n1.
What is the InChIKey of (2Z)-N-benzyl-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?
The InChIKey is VXSFROCWTXUWPF-BWAHOGKJSA-N. The full InChI is InChI=1S/C30H25ClF2N4O2/c1-20-13-15-37(35-20)22-11-12-24(26(31)17-22)29(39)36-16-14-30(32,33)25(23-9-5-6-10-27(23)36)18-28(38)34-19-21-7-3-2-4-8-21/h2-13,15,17-18H,14,16,19H2,1H3,(H,34,38)/b25-18-.
What are the key properties of (2Z)-N-benzyl-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?
(2Z)-N-benzyl-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 547.01 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-benzyl-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 44520854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).