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

C30H29ClF2N4O2 — CID 44520880

IUPAC(2Z)-2-[1-[2-chloro-4-(3-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)C1
InChIInChI=1S/C30H29ClF2N4O2/c1-20-11-14-36(19-20)22-9-10-24(26(31)16-22)29(39)37-15-12-30(32,33)25(23-7-2-3-8-27(23)37)17-28(38)35-18-21-6-4-5-13-34-21/h2-10,13,16-17,20H,11-12,14-15,18-19H2,1H3,(H,35,38)/b25-17-
InChIKeyCTJJSXBYCXHYPK-UQQQWYQISA-N
MW551.04 g/mol
LogP5.97
Rot. Bonds5

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

(2Z)-2-[1-[2-chloro-4-(3-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 44520880) has the molecular formula C30H29ClF2N4O2 and a molecular weight of 551.04 g/mol. Its IUPAC name is (2Z)-2-[1-[2-chloro-4-(3-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-[1-[2-chloro-4-(3-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID44520880
Molecular FormulaC30H29ClF2N4O2
Molecular Weight551.04 g/mol
Exact Mass550.19
IUPAC Name(2Z)-2-[1-[2-chloro-4-(3-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)C1
InChIInChI=1S/C30H29ClF2N4O2/c1-20-11-14-36(19-20)22-9-10-24(26(31)16-22)29(39)37-15-12-30(32,33)25(23-7-2-3-8-27(23)37)17-28(38)35-18-21-6-4-5-13-34-21/h2-10,13,16-17,20H,11-12,14-15,18-19H2,1H3,(H,35,38)/b25-17-
InChIKeyCTJJSXBYCXHYPK-UQQQWYQISA-N
XLogP5.97
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 55.97
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-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[2-chloro-4-(3-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of (2Z)-2-[1-[2-chloro-4-(3-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (CID 44520880) is (2Z)-2-[1-[2-chloro-4-(3-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for (2Z)-2-[1-[2-chloro-4-(3-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for (2Z)-2-[1-[2-chloro-4-(3-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is CC1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)C1.
What is the InChIKey of (2Z)-2-[1-[2-chloro-4-(3-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is CTJJSXBYCXHYPK-UQQQWYQISA-N. The full InChI is InChI=1S/C30H29ClF2N4O2/c1-20-11-14-36(19-20)22-9-10-24(26(31)16-22)29(39)37-15-12-30(32,33)25(23-7-2-3-8-27(23)37)17-28(38)35-18-21-6-4-5-13-34-21/h2-10,13,16-17,20H,11-12,14-15,18-19H2,1H3,(H,35,38)/b25-17-.
What are the key properties of (2Z)-2-[1-[2-chloro-4-(3-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
(2Z)-2-[1-[2-chloro-4-(3-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 551.04 g/mol, XLogP of 5.97, 5 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-methylpyrrolidin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 44520880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).