3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide

C28H29FN4O — CID 155033748

IUPAC3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(F)c2)cc1C#CC1=CCC=CN=C1
InChIInChI=1S/C28H29FN4O/c1-21-6-8-24(17-23(21)9-7-22-5-3-4-12-30-19-22)28(34)31-26-11-10-25(27(29)18-26)20-33-15-13-32(2)14-16-33/h4-6,8,10-12,17-19H,3,13-16,20H2,1-2H3,(H,31,34)
InChIKeyWLIQSJLGKGMURR-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.40
Rot. Bonds4

About 3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide

3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide (PubChem CID 155033748) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
PubChem CID155033748
Molecular FormulaC28H29FN4O
Molecular Weight456.57 g/mol
Exact Mass456.23
IUPAC Name3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(F)c2)cc1C#CC1=CCC=CN=C1
InChIInChI=1S/C28H29FN4O/c1-21-6-8-24(17-23(21)9-7-22-5-3-4-12-30-19-22)28(34)31-26-11-10-25(27(29)18-26)20-33-15-13-32(2)14-16-33/h4-6,8,10-12,17-19H,3,13-16,20H2,1-2H3,(H,31,34)
InChIKeyWLIQSJLGKGMURR-UHFFFAOYSA-N
XLogP4.40
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide
CID 154640626
4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide
CID 155033216
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
CID 175779781
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 24871562
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide
CID 154640543
4-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 156597802
4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
CID 167600959
4-methyl-3-[2-(1-methylisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 144752875
N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
CID 72544061
3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide
CID 90222263
3-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86566934

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide (CID 155033748) is 3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(F)c2)cc1C#CC1=CCC=CN=C1.
What is the InChIKey of 3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide?
The InChIKey is WLIQSJLGKGMURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O/c1-21-6-8-24(17-23(21)9-7-22-5-3-4-12-30-19-22)28(34)31-26-11-10-25(27(29)18-26)20-33-15-13-32(2)14-16-33/h4-6,8,10-12,17-19H,3,13-16,20H2,1-2H3,(H,31,34).
What are the key properties of 3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide?
3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide has a molecular weight of 456.57 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 155033748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).