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

C31H33Cl2F2N5O2 — CID 44589948

IUPAC(2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride
SMILESCN(C)C1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)C1.Cl
InChIInChI=1S/C31H32ClF2N5O2.ClH/c1-37(2)23-12-15-38(20-23)22-10-11-25(27(32)17-22)30(41)39-16-13-31(33,34)26(24-8-3-4-9-28(24)39)18-29(40)36-19-21-7-5-6-14-35-21;/h3-11,14,17-18,23H,12-13,15-16,19-20H2,1-2H3,(H,36,40);1H/b26-18-;
InChIKeyNDZFFLGFSHTIHN-ZVOSEVRTSA-N
MW616.54 g/mol
LogP5.68
Rot. Bonds6

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

(2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride (PubChem CID 44589948) has the molecular formula C31H33Cl2F2N5O2 and a molecular weight of 616.54 g/mol. Its IUPAC name is (2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride
PubChem CID44589948
Molecular FormulaC31H33Cl2F2N5O2
Molecular Weight616.54 g/mol
Exact Mass615.20
IUPAC Name(2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride
SMILESCN(C)C1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)C1.Cl
InChIInChI=1S/C31H32ClF2N5O2.ClH/c1-37(2)23-12-15-38(20-23)22-10-11-25(27(32)17-22)30(41)39-16-13-31(33,34)26(24-8-3-4-9-28(24)39)18-29(40)36-19-21-7-5-6-14-35-21;/h3-11,14,17-18,23H,12-13,15-16,19-20H2,1-2H3,(H,36,40);1H/b26-18-;
InChIKeyNDZFFLGFSHTIHN-ZVOSEVRTSA-N
XLogP5.68
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride?
The IUPAC name of (2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride (CID 44589948) is (2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride.
What is the SMILES notation for (2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride?
The canonical SMILES for (2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride is CN(C)C1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)C1.Cl.
What is the InChIKey of (2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride?
The InChIKey is NDZFFLGFSHTIHN-ZVOSEVRTSA-N. The full InChI is InChI=1S/C31H32ClF2N5O2.ClH/c1-37(2)23-12-15-38(20-23)22-10-11-25(27(32)17-22)30(41)39-16-13-31(33,34)26(24-8-3-4-9-28(24)39)18-29(40)36-19-21-7-5-6-14-35-21;/h3-11,14,17-18,23H,12-13,15-16,19-20H2,1-2H3,(H,36,40);1H/b26-18-;.
What are the key properties of (2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride?
(2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride has a molecular weight of 616.54 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide;hydrochloride is sourced from PubChem (CID 44589948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).